Information card for entry 2208874

Structure parameters

• Chemical name: Pterodontic acid
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=C(O)C(=C)[C@@H]1C=C2[C@@](CCC[C@H]2C)(CC1)C
• Title of publication: Pterodontic acid
• Authors of publication: Mei, Zhi-Nan; Li, Yun-Fang; Yu, Xin; Yang, Guang-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1841 - o1843
• a: 6.3425 ± 0.0007 Å
• b: 14.0242 ± 0.0015 Å
• c: 15.1156 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes