Information card for entry 1513356

Structure parameters

• Formula: C22 H34 O5
• Calculated formula: C22 H34 O5
• SMILES: O([C@@]1(CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)CCC[C@@H](C)C(=O)CC1)C)C(=O)C
• Title of publication: Cembrane-Type Diterpenoids from the Chinese Liverworts Chandonanthus hirtellus and C. birmensis.
• Authors of publication: Li, Rui-Juan; Lin, Zhao-Min; Kang, Ya-Qi; Guo, Yan-Xia; Lv, Xin; Zhou, Jin-Chuan; Wang, Song; Lou, Hong-Xiang
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 339 - 345
• a: 5.6773 ± 0.0002 Å
• b: 13.9911 ± 0.0005 Å
• c: 13.0148 ± 0.0005 Å
• α: 90°
• β: 95.41 ± 0.002°
• γ: 90°
• Cell volume: 1029.18 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0472
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No