Information card for entry 2207027

Structure parameters

• Chemical name: 1,3-trans-1,4-cis-1,2-Bis(2,4-dichlorophenyl)-1,2,3,3a,8,8a- hexahydrobenzo[e]pentalene-3-spiro-2'-indan-3a,1'-diol acetone solvate
• Formula: C35 H30 Cl4 O3
• Calculated formula: C35 H30 Cl4 O3
• SMILES: Clc1c([C@H]2[C@@H]3[C@@](O)(c4ccccc4C3)[C@@]3([C@@H]2c2c(Cl)cc(Cl)cc2)[C@H](O)c2ccccc2C3)ccc(Cl)c1.O=C(C)C.Clc1c([C@@H]2[C@H]3[C@](O)(c4ccccc4C3)[C@]3([C@H]2c2c(Cl)cc(Cl)cc2)[C@@H](O)c2ccccc2C3)ccc(Cl)c1.O=C(C)C
• Title of publication: 1,3-<i>trans</i>-1,4-<i>cis</i>-1,2-Bis(2,4-dichlorophenyl)-1,2,3,3a,8,8a-hexahydrobenzo[<i>e</i>]pentalene-3-spiro-2'-indan-3a,1'-diol acetone solvate
• Authors of publication: Da-Qing Shi; Zheng-Yi Li; Chun-Ling Shi; Guo-Lan Dou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3219 - o3221
• a: 31.62 ± 0.008 Å
• b: 10.443 ± 0.003 Å
• c: 20.993 ± 0.005 Å
• α: 90°
• β: 116.931 ± 0.004°
• γ: 90°
• Cell volume: 6180 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes