Information card for entry 2204413

Structure parameters

• Chemical name: 2,9b-cis-3,9b-trans-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro- 1H-benzo[e]indene-1-spiro-2'-naphthalene-1',9b-diol acetone solvate
• Formula: C37 H36 Br2 O3
• Calculated formula: C37 H36 Br2 O3
• SMILES: Brc1ccc([C@@H]2[C@H]([C@H]3[C@@](O)([C@@]42CCc2ccccc2[C@@H]4O)c2c(CC3)cccc2)c2ccc(Br)cc2)cc1.O=C(C)C.Brc1ccc([C@H]2[C@@H]([C@@H]3[C@](O)([C@]42CCc2ccccc2[C@H]4O)c2c(CC3)cccc2)c2ccc(Br)cc2)cc1.O=C(C)C
• Title of publication: 2,9b-<i>trans</i>-3,9b-<i>cis</i>-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro-1<i>H</i>-benzo[<i>e</i>]indene-1-spiro-2'-naphthalene-1',9b-diol acetone solvate
• Authors of publication: Daqing Shi; Chunling Shi; Xiangshan Wang; Liangce Rong; Hongwen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1859 - o1861
• a: 11.427 ± 0.001 Å
• b: 12.042 ± 0.001 Å
• c: 12.992 ± 0.002 Å
• α: 77.87 ± 0.01°
• β: 67.73 ± 0.01°
• γ: 81.02 ± 0.01°
• Cell volume: 1611.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes