Information card for entry 2240167

Structure parameters

• Chemical name: <i>rac</i>-Methyl (11a<i>R</i>*,12<i>S</i>*,13<i>R</i>*,15a<i>S</i>*,15b<i>S</i>*)-11-oxo-11,11a,12,13-tetrahydro-9<i>H</i>,15b<i>H</i>-13,15a-epoxyisoindolo[1,2-<i>c</i>]pyrrolo[1,2-<i>a</i>][1,4]benzodiazepine-12-carboxylate
• Formula: C21 H18 N2 O4
• Calculated formula: C21 H18 N2 O4
• SMILES: O=C1N2Cc3c(n4cccc4[C@H]2[C@@]24[C@H]1[C@@H]([C@@H](C=C2)O4)C(=O)OC)cccc3.O=C1N2Cc3c(n4cccc4[C@@H]2[C@]24[C@@H]1[C@H]([C@H](C=C2)O4)C(=O)OC)cccc3
• Title of publication: Crystal strucutre of <i>rac</i>-methyl (11a<i>R</i>*,12<i>S</i>*,13<i>R</i>*,15a<i>S</i>*,15b<i>S</i>*)-11-oxo-11,11a,12,13-tetrahydro-9<i>H</i>,15b<i>H</i>-13,15a-epoxyisoindolo[1,2-<i>c</i>]pyrrolo[1,2-<i>a</i>][1,4]benzodiazepine-12-carboxylate
• Authors of publication: Zaytsev, Vladimir P.; Orlova, Daria N.; Gurbanov, Atash V.; Zubkov, Fedor I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1225 - o1226
• a: 8.1565 ± 0.0003 Å
• b: 14.2567 ± 0.0005 Å
• c: 14.6664 ± 0.0005 Å
• α: 90°
• β: 98.21 ± 0.001°
• γ: 90°
• Cell volume: 1688 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes