Information card for entry 2200015

Structure parameters

• Formula: C15 H22 O
• Calculated formula: C15 H22 O
• SMILES: CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(C)C
• Title of publication: Vulgarone B
• Authors of publication: Yokochi, Alex F. T.; White, James D.; Sturtz, George
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o99 - o101
• a: 6.628 ± 0.001 Å
• b: 10.218 ± 0.001 Å
• c: 19.889 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347 ± 0.3 ų
• Cell temperature: 293 ± 2 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: 0.056
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes