Information card for entry 2206539

Structure parameters

• Chemical name: 2,3a-trans-1,3a-cis-1,2-Bis(4-chlorophenyl)-1',2',3'-trihydro-3a-hydroxy- benzo[e]bicyclo[3.3]octane-3-spiro-2'-indene-1'-one acetone solvate
• Formula: C35 H30 Cl2 O3
• Calculated formula: C35 H30 Cl2 O3
• SMILES: Clc1ccc([C@H]2[C@@]3([C@]4(O)[C@H]([C@@H]2c2ccc(Cl)cc2)Cc2c4cccc2)C(=O)c2c(C3)cccc2)cc1.O=C(C)C.Clc1ccc([C@@H]2[C@]3([C@@]4(O)[C@@H]([C@H]2c2ccc(Cl)cc2)Cc2c4cccc2)C(=O)c2c(C3)cccc2)cc1.O=C(C)C
• Title of publication: 2,3a-<i>trans</i>-1,3a-<i>cis</i>-1,2-Bis(4-chlorophenyl)-1',2',3'-trihydro-3a-hydroxybenzo[<i>e</i>]bicyclo[3.3]octane-3-spiro-2'-indene-1'-one acetone solvate
• Authors of publication: Zheng-Yi Li; Da-Qing Shi; Chun-Ling Shi; Guo-Lan Dou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2709 - o2711
• a: 10.1669 ± 0.0016 Å
• b: 10.9425 ± 0.0016 Å
• c: 13.651 ± 0.0012 Å
• α: 74.001 ± 0.01°
• β: 77.008 ± 0.011°
• γ: 88.039 ± 0.013°
• Cell volume: 1421.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes