Information card for entry 2217380

Structure parameters

• Chemical name: (11aS)-8-Hydroxy-7-methoxy-2,3,5,10,11,11a-hexahydro-1H- pyrrolo[2,1-c][1,4]benzodiazepine-3,11-dione
• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• SMILES: c1(c(cc2c(c1)NC(=O)[C@@H]1CCC(=O)N1C2)OC)O
• Title of publication: (11a<i>S</i>)-8-Hydroxy-7-methoxy-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-3,11-dione
• Authors of publication: Dong-Mei Zhao; Chao Ma; Yu Sha; Jing-Hong Liu; Mao-Sheng Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o266 - o266
• a: 6.3819 ± 0.0007 Å
• b: 9.3139 ± 0.001 Å
• c: 10.3673 ± 0.0011 Å
• α: 90°
• β: 103.621 ± 0.001°
• γ: 90°
• Cell volume: 598.9 ± 0.11 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes