Information card for entry 2240377

Structure parameters

• Common name: Cholesteryl 2,4-dimethoxy-3-methylcinnamate
• Chemical name: Cholest-5-en-3β-yl 3-(2,4-dimethoxy-3-methylphenyl)prop-2-enoate
• Formula: C39 H58 O4
• Calculated formula: C39 H58 O4
• SMILES: C1[C@@]2(C)C(=CC[C@H]3[C@H]4[C@](CC[C@H]23)([C@H](CC4)[C@H](C)CCCC(C)C)C)C[C@H](C1)OC(=O)/C=C/c1c(c(c(cc1)OC)C)OC
• Title of publication: Crystal structure of cholest-5-en-3β-yl 3-(2,4-dimethoxy-3-methylphenyl)prop-2-enoate
• Authors of publication: Bugenhagen, Bernhard; Munk, Ariane; Vill, Volkmar; Al Jasem, Yosef; Thiemann, Thies
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o92 - o93
• a: 9.4626 ± 0.0006 Å
• b: 12.2687 ± 0.0008 Å
• c: 29.6074 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3437.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes