Information card for entry 2235425

Structure parameters

• Common name: Cholesteryl p-ethoxycinnamate
• Chemical name: Cholest-5-en-3β-yl 3-(4-ethoxyphenyl)prop-2-enoate
• Formula: C38 H56 O3
• Calculated formula: C38 H56 O3
• SMILES: CCOc1ccc(cc1)/C=C/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: Cholest-5-en-3β-yl 3-(4-ethoxyphenyl)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: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2064
• a: 11.6919 ± 0.0005 Å
• b: 10.5844 ± 0.0004 Å
• c: 27.323 ± 0.0011 Å
• α: 90°
• β: 101.226 ± 0.001°
• γ: 90°
• Cell volume: 3316.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0463
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes