Information card for entry 2011101

Structure parameters

• Chemical name: 3a,9a-trans-9,9a-trans-4,4-dimethyl-9- phenyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indene
• Formula: C21 H24
• Calculated formula: C21 H24
• SMILES: C1CC[C@@H]2C(c3ccccc3[C@@H]([C@@H]12)c1ccccc1)(C)C.C1CC[C@H]2C(c3ccccc3[C@H]([C@H]12)c1ccccc1)(C)C
• 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: 9.483 ± 0.002 Å
• b: 11.042 ± 0.002 Å
• c: 9.394 ± 0.002 Å
• α: 104.14 ± 0.02°
• β: 101.45 ± 0.02°
• γ: 114.03 ± 0.02°
• Cell volume: 820.4 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes