Information card for entry 2000156

Structure parameters

• Chemical name: (2R,11aS)-2,8-Diacetoxy-7-methoxy-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione
• Formula: C17 H18 N2 O7
• Calculated formula: C17 H18 N2 O7
• SMILES: COc1cc2c(cc1OC(=O)C)NC(=O)[C@H]1N(C2=O)C[C@@H](C1)OC(=O)C
• Title of publication: Structures of two DNA minor-groove binders, based on pyrrolo[2,1-<i>c</i>][1,4]benzodiazepines
• Authors of publication: Neidle, S.; Webster, G. D.; Jones, G. B.; Thurston, D. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 2678 - 2680
• a: 6.633 ± 0.001 Å
• b: 13.435 ± 0.002 Å
• c: 19.246 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1715.1 ± 0.4 ų
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No