Latest documents http://publikationen.stub.uni-frankfurt.de/index/index/ Wed, 11 Jan 2012 15:02:55 +0100 Wed, 11 Jan 2012 15:02:55 +0100 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/27427 The title compound, C11H8O4, features an almost planar molecule (r.m.s. deviation = 0.033 Å for all non-H atoms). In the crystal, the molecules are linked via C-H...O hydrogen bonds, forming two-dimensional networks lying parallel to (1-21). Aamer Saeed; Aalia Ibrar; Muhammad Arshad; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/27427 Thu, 01 Nov 2012 15:02:55 +0100 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/25268 The title thiourea was synthesized by reaction of 3,4,5-trimethoxybenzoyl isothiocyante with 3-fluoroaniline. The 3,4,5-trimethoxybenzoyl isothiocyante was produced in situ by reaction of 3,4,5-trimethoxybenzoyl chloride with ammonium thiocyanate in dry acetonitrile. The structure was confirmed by the spectroscopic, elemental analysis and single crystal X-ray diffraction data. It crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 13.0966(9), b = 16.6460(13), c = 7.8448(5), β = 106.721(5)°, V 1637.9(2) ų, Z = 4. Aamer Saeed; Uzma Shaheen; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/25268 Wed, 27 Jun 2012 13:46:58 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/25280 The structure of the title compound, C14H12N2O2 {systematic name: 2,2′-[hydrazinediylidenebis(methanylyl­idene)]diphen­ol}, has already been determined in the triclinic space group P An external file that holds a picture, illustration, etc. Object name is e-68-0o255-efi1.jpg with Z = 4 [El-Medani, Aboaly, Abdalla & Ramadan (2004 [triangle]). Spectrosc. Lett. 37, 619–632]. However, the correct space group should be P21/c with Z = 4. This structure is a new polymorph of the already known monoclinic polymorph of salicyladehyde azine, which crystallizes in space group P21/n with Z = 2. The benzene rings form a dihedral angle of 46.12 (9)°. Two intramolucular O—H[cdots, three dots, centered]N hydrogen bonds occur. Aamer Saeed; Michael Bolte; Muhammad Arshad article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/25280 Mon, 25 Jun 2012 13:29:39 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21921 The mol­ecular conformation of the title compound, C18H18N2O3S, is stabilized by an intra­molecular N—H ... O hydrogen bond. The crystal packing shows centrosymmetric dimers connected by N—H ... S hydrogen bonds. The terminal eth­oxy substituents are statistically disordered [occupancy ratio 0.527 (5):0.473 (5)]. Aamer Saeed; Hummera Rafique; Amara Mumtaz; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21921 Mon, 20 Jun 2011 11:19:05 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21916 The 3,5-meth­oxy groups in the title compound, C16H23NO4, are almost coplanar with the aromatic ring, whereas the 4-meth­oxy group is bent out of this plane. The three CH3—O—C—C torsion angles are -1.51 (18), 0.73 (19) and 75.33 (15)°. The cyclo­hexane ring adopts a chair conformation. In the crystal, mol­ecules are connected by inter­molecular N—H ... O hydrogen bonds into chains running along the b axis. Aamer Saeed; Muhammad Arshad; Rasheed Ahmad Khera; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21916 Mon, 20 Jun 2011 11:02:56 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21906 The dihydro­pyrimidine ring of the title compound, C13H15ClN2S, adopts an envelope conformation with five almost coplanar atoms (r.m.s. deviation = 0.054 Å) and the C atom bearing the two methyl substituents deviating from this plane by 0.441 (2) Å. The best plane through the five almost coplanar atoms forms a dihedral angle of 89.56 (5)° with the benzene ring. The crystal packing is characterized by centrosymmetric dimers connected by pairs of N—H ... S hydrogen bonds. Aamer Saeed; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21906 Mon, 20 Jun 2011 10:10:29 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21905 The mol­ecular conformation of the title compound, C16H22N4O2S2, is stabilized by two intramolecular N—H ... O hydrogen bonds. The crystal packing shows N—H ... O and N—H ... S hydrogen bonds. Aamer Saeed; Naeem Abbas; Hummera Rafique; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21905 Mon, 20 Jun 2011 10:05:22 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21899 In the title compound, C19H14O, the dihedral angle between the two aromatic rings of the biphenyl residue is 8.0 (3)° and the dihedral angle between the two rings connected by the carbonyl C atom is 51.74 (18)°. There are no short C—H ... O contacts in the crystal structure. Aamer Saeed; Shahid Ameen Samra; Madiha Irfan; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21899 Mon, 20 Jun 2011 09:44:45 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21890 The two rings in the title compound, C11H12N2O4S, are roughly coplanar [dihedral angle = 6.77 (8)°]. Whereas the two outer methyl groups of the three meth­oxy groups are almost coplanar with the aromatic ring to which they are attached [C—C—O—C torsion angles = 8.5 (3) and -8.3 (3)°], the methyl group of the central meth­oxy substituent is not [C—C—C—C = -78.4 (3)°]. The crystal packing is stabilized by N—H ... O hydrogen bonding. Aamer Saeed; Muhammad Akram; Abdul Rauf; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21890 Fri, 17 Jun 2011 16:56:52 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21888 The central structural element of the title compound, C24H29NO2, is a carbazole unit substituted with two acetyl residues and an octyl chain. The acetyl residues are nearly coplanar [dihedral angles = 5.37 (14) and 1.0 (3)°] with the carbazole unit which is essentially planar (r.m.s. deviation for all non-H atoms = 0.025 Å). The octyl chain adopts an all-trans conformation. The crystal packing is stabilized by C—H ... O hydrogen bonds. Aamer Saeed; Madiha Kazmi; Shahid Ameen Samra; Madiha Irfan; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21888 Fri, 17 Jun 2011 16:28:26 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21882 In the crystal of the title compound, C8H8ClN3S, mol­ecules are connected by N—H[cdots, three dots, centered]S hydrogen bonds into strips parallel to the (112) planes and running along [110]. One of the amino H atoms is not involved in a classical hydrogen bond. In addition, there is a rather short inter­molecular Cl ... S distance of 3.3814 (5) Å. Aamer Saeed; Shams-ul Mahmood; Michael Bolte; Abdul Rauf; Mohammad Subhan article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/21882 Fri, 17 Jun 2011 16:05:16 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6981 Geometric parameters of the title compound, C24H20N2O2S, are in the usual ranges. The central heterocycle makes dihedral angles of 41.29 (4) and 72.94 (5)° with the phenyl ring and the methoxyphenyl ring, respectively. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.038; wR factor = 0.103; data-to-parameter ratio = 14.1. Aamer Saeed; Sabah Zaman; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6981 Tue, 15 Sep 2009 08:59:34 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6979 In the title compound, C14H12N2O3, the dihedral angle between the two aromatic rings is 41.48 (5)°. The nitro group is twisted by 24.7 (3)° out of the plane of the aromatic ring to which it is attached. The molecules are connected by N-H...O hydrogen bonds into chains running along the alpha axis. Key indicators: single-crystal X-ray study; T = 273 K; mean σ(C–C) = 0.003 Å; R factor = 0.031; wR factor = 0.078; data-to-parameter ratio = 7.7. Aamer Saeed; Shahid Hussain; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6979 Tue, 15 Sep 2009 08:29:32 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6978 Geometric parameters of the title compound, C14H12N2O4, are in the usual ranges. The dihedral angle between the two aromatic rings is 28.9 (1)°. The nitro group is twisted by 40.2 (1)° out of the plane of the aromatic ring to which it is attached. The crystal structure is stabilized by an N-H...O hydrogen bond. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.045; wR factor = 0.111; data-to-parameter ratio = 7.3. Aamer Saeed; Shahid Hussain; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6978 Tue, 15 Sep 2009 08:23:01 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6958 In the title compound, C17H12F2N2OS, the planar thiazole ring (r.m.s. deviation = 0.012 Å) makes dihedral angles of 15.08 (9) and 81.81 (6)° with the 4-fluorophenyl and 2-fluorophenyl rings, respectively. The 2-fluorophenyl ring is disordered over two orientations with site-occupancy factors of 0.810 (3) and 0.190 (3). The structure contains intermolecular C-H...O hydrogen bonds. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.003 Å; disorder in main residue; R factor = 0.034; wR factor = 0.082; data-to-parameter ratio = 16.1. Aamer Saeed; Uzma Shaheen; Muhammad Latif; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6958 Fri, 11 Sep 2009 08:24:27 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6955 In the title compound, C14H12ClNO, the dihedral angle between the two aromatic rings is 11.29 (15)°. The crystal packing is stabilized by N-H...O hydrogen bonds linking the molecules into chains running along the c axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.066; wR factor = 0.178; data-to-parameter ratio = 13.7. Aamer Saeed; Madiha Irfan; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6955 Thu, 10 Sep 2009 09:12:34 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6933 In the title compound, C16H16BrNO4, the dihedral between the planes of the aromatic rings is 7.74 (18)°. The amide group is tilted with respect to the bromo- and methoxy-substituted aromatic rings by 36.3 (8) and 35.2 (8)°, respectively. The meta-methoxy groups are essentially in-plane with the aromatic ring [dihedral angles CH3-O-C-C = -4.6 (4) and -2.5 (4)°]. The para-methoxy group is markedly displaced from the ring plane [dihedral angle CH3-O-C-C = -72.5 (4)°]. The crystal packing is stabilized by N-H...O hydrogen bonds linking the molecules into chains running along the b axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.004 Å; R factor = 0.033; wR factor = 0.076; data-to-parameter ratio = 14.6. Aamer Saeed; Shahid Hussain; Aliya Ibrar; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6933 Wed, 09 Sep 2009 08:34:21 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6916 In the molecule of the title compound, C14H16ClN3O, the benzene and pyrazole rings are oriented at a dihedral angle of 3.50 (3)°. In the crystal structure, intermolecular N-H...O hydrogen bonds link the molecules into chains. A [pi]-[pi] contact between the benzene and pyrazole rings [centroid-centroid distance = 3.820 (3) Å] may further stabilize the structure. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 Å; R factor = 0.031; wR factor = 0.086; data-to-parameter ratio = 14.1. Aamer Saeed; Shahid Hussain; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6916 Tue, 08 Sep 2009 08:37:35 +0200 http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6915 The molecule of the title compound, C6H5ClN2O2, is close to being planar (rms deviation = 0.032 Å for all non-H atoms), with a maximum deviation of -0.107 (3) Å for an O atom. In the crystal structure, intermolecular N-H...O and N-H...N interactions link the molecules into a three-dimensional network. Key indicators: single-crystal X-ray study; T = 173 K; mean σ(C–C) = 0.002 A°; R factor = 0.023; wR factor = 0.061; data-to-parameter ratio = 11.8. Aamer Saeed; Zaman Ashraf; Mahira Batool; Michael Bolte article http://publikationen.stub.uni-frankfurt.de/frontdoor/index/index/docId/6915 Tue, 08 Sep 2009 08:26:44 +0200