Information card for entry 2004428

Structure parameters

• Chemical name: 1-{[4-(4-bromophényl)]-3-butène-2-one-1-yl}-2-{[3-(2,6,6-triméthyl-1- cyclohexène-1-yl)]-2-propène-1-one-1-yl}-3-[(4-bromophényl)-1-yl]- 1,2,3,4,5,6,7,8-octahydro-8,8-diméthyl-naphtalène
• Formula: C40 H46 Br2 O2
• Calculated formula: C40 H46 Br2 O2
• SMILES: O=C(C[C@@H]1[C@@H](C(=O)/C=C/C2=C(C)CCCC2(C)C)[C@@H](CC2=C1C(C)(C)CCC2)c1ccc(cc1)Br)/C=C/c1ccc(cc1)Br.O=C(C[C@H]1[C@H](C(=O)/C=C/C2=C(C)CCCC2(C)C)[C@H](CC2=C1C(C)(C)CCC2)c1ccc(cc1)Br)/C=C/c1ccc(cc1)Br
• Title of publication: 3-(4-Bromophényl)-1-[4-(4-bromophényl)-3-butène-2-one-1-yl]-2-[3-(2,6,6-triméthyl-1-cyclohexène-1-yl)-2-propène-1-one-1-yl]-1,2,3,4,5,6,7,8-octahydro-8,8-diméthylnaphtalène
• Authors of publication: Ginderow, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 256 - 259
• a: 23.093 ± 0.009 Å
• b: 25.688 ± 0.01 Å
• c: 6.05 ± 0.002 Å
• α: 90°
• β: 97.16 ± 0.04°
• γ: 90°
• Cell volume: 3561 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1694
• Weighted residual factors for significantly intense reflections: 0.1452
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No