Information card for entry 2011102

Structure parameters

• Chemical name: 3a,4-trans-3a,9a-cis-9,9a-trans-4-methoxy-9- phenyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indene
• Formula: C20 H22 O
• Calculated formula: C20 H22 O
• SMILES: C1CC[C@H]2[C@@H](c3ccccc3[C@@H]([C@@H]12)c1ccccc1)OC.C1CC[C@@H]2[C@H](c3ccccc3[C@H]([C@H]12)c1ccccc1)OC
• Title of publication: 2,3,3a,4,9,9a-Hexahydro-9-phenylbenzo[<i>f</i>]indene derivatives
• Authors of publication: Hashizume, Daisuke; Takashima, Naoki; Oikawa, Takashi; Ishii, Hideki; Niwa, Haruki; Iwasaki, Fujiko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 827 - 829
• a: 9.0001 ± 0.0008 Å
• b: 19.287 ± 0.002 Å
• c: 8.9918 ± 0.0008 Å
• α: 96.654 ± 0.008°
• β: 101.494 ± 0.007°
• γ: 97.908 ± 0.008°
• Cell volume: 1498.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes