Information card for entry 2237653

Structure parameters

• Common name: 4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo\ [<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
• Chemical name: 4-[3-Benzyl-2-oxo-3-azatetracyclo[8.7.1.0^4,18^.0^11,16^]octadeca-11(16),12,14-trien-17-yl]benzonitrile
• Formula: C31 H30 N2 O
• Calculated formula: C31 H30 N2 O
• SMILES: c1ccccc1CN1[C@H]2CCCCC[C@H]3[C@@H]2[C@@H](C1=O)[C@@H](c1c3cccc1)c1ccc(cc1)C#N.c1ccccc1CN1[C@@H]2CCCCC[C@@H]3[C@H]2[C@H](C1=O)[C@H](c1c3cccc1)c1ccc(cc1)C#N
• Title of publication: 4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo[<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile
• Authors of publication: Zhang, Yu-Long; Hu, Yi-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o550
• a: 10.027 ± 0.0011 Å
• b: 11.2196 ± 0.0013 Å
• c: 21.445 ± 0.002 Å
• α: 90°
• β: 102.912 ± 0.001°
• γ: 90°
• Cell volume: 2351.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes