Information card for entry 2201600

Structure parameters

• Chemical name: (3aSR,9aSR)-3a,4,9,9a-Tetrahydro-4-[(1SR)-1-methoxyethyl]-2-methyl- 4,9-[1',2-]benzeno-1H-benzo[f]isoindole-1,3-(2H)-dione
• Formula: C22 H21 N O3
• Calculated formula: C22 H21 N O3
• SMILES: O=C1N(C(=O)[C@@H]2C3(c4ccccc4C(c4ccccc34)[C@H]12)[C@@H](OC)C)C.O=C1N(C(=O)[C@H]2C3(c4ccccc4C(c4ccccc34)[C@@H]12)[C@H](OC)C)C
• Title of publication: (3a<i>SR</i>,9a<i>S</i>R)-3a,4,9,9a-Tetrahydro-4-[(1<i>SR</i>)-1-methoxyethyl]-2-methyl-4,9-[1',2']benzeno-1<i>H</i>-benzo[<i>f</i>]isoindole-1,3-(2<i>H</i>)-dione
• Authors of publication: Clegg, William; Harrington, Ross W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1413 - o1414
• a: 10.7625 ± 0.0007 Å
• b: 9.685 ± 0.0006 Å
• c: 16.7021 ± 0.0011 Å
• α: 90°
• β: 93.067 ± 0.002°
• γ: 90°
• Cell volume: 1738.45 ± 0.19 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes