Information card for entry 2015219

Structure parameters

• Chemical name: (±)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-b]pyrrole- 1,2-dicarboxylic anhydride
• Formula: C27 H21 N O4 S
• Calculated formula: C27 H21 N O4 S
• SMILES: O=C([C@@]12[C@H]3[C@@](Sc4c3cccc4)(c3ccccc3)N([C@]1(C)C(=O)OC2=O)C)c1ccccc1.O=C([C@]12[C@@H]3[C@](Sc4c3cccc4)(c3ccccc3)N([C@@]1(C)C(=O)OC2=O)C)c1ccccc1
• Title of publication: An unusual acid: (±)-3-benzoyl-1,2-dimethyl-8a-phenyl-2-benzothieno[2,3-<i>b</i>]pyrrole-1,2-dicarboxylic anhydride
• Authors of publication: Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Cordaro, Massimiliano; Risitano, Francesco; Grassi, Giovanni
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o610 - o612
• a: 8.6245 ± 0.0007 Å
• b: 11.6423 ± 0.001 Å
• c: 13.1778 ± 0.0011 Å
• α: 97.658 ± 0.003°
• β: 104.134 ± 0.003°
• γ: 110.821 ± 0.003°
• Cell volume: 1163.44 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes