Information card for entry 2003649

Structure parameters

• Common name: cholesteryl-4-octeneoxybenzoate
• Chemical name: cholesteryl-4-octeneoxybenzoate
• Formula: C42 H64 O3
• Calculated formula: C42 H64 O3
• SMILES: C=CCCCCCCOc1ccc(cc1)C(=O)O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@@]2([C@@H]3CC[C@H]2[C@H](CCCC(C)C)C)C)C1)C
• Title of publication: Cholesteryl 4-(8-Octenyloxy)benzoate
• Authors of publication: Chabinyc, M. L.; Fratini, A. V.; Socci, E. P.; Farmer, B. L.; Bunning, T. J.; Adams, W. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1444 - 1447
• a: 15.134 ± 0.002 Å
• b: 7.403 ± 0.002 Å
• c: 17.27 ± 0.002 Å
• α: 90°
• β: 105.25 ± 0.01°
• γ: 90°
• Cell volume: 1866.7 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for all reflections: 1.492
• Goodness-of-fit parameter for significantly intense reflections: 1.549
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes