Information card for entry 1551809

Structure parameters

• Formula: C38 H52 O2
• Calculated formula: C38 H52 O2
• SMILES: O=C(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)c1cccc2ccccc12
• Title of publication: Crystal Structure of Cholesteryl 1-Naphthoate
• Authors of publication: KUBO, Kanji; TSUJI, Kazuki; MATSUMOTO, Taisuke; MORI, Akira
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 29
• a: 9.702 ± 0.002 Å
• b: 11.936 ± 0.003 Å
• c: 13.977 ± 0.004 Å
• α: 90°
• β: 104.677 ± 0.001°
• γ: 90°
• Cell volume: 1565.8 ± 0.7 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No