Information card for entry 1553365

Structure parameters

• Formula: C30 H45 O5
• Calculated formula: C30 H46 O5
• SMILES: O=C1CC[C@]2([C@H](C1(C)C)C(=O)C=C1[C@@H]2CC[C@@]2([C@@]1(CC[C@H]2[C@H]1CO[C@H]([C@H](O)C1)C(O)(C)C)C)C)C
• Title of publication: Structurally Diverse Highly Oxygenated Triterpenoids from the Roots of Ailanthus altissima and Their Cytotoxicity.
• Authors of publication: Bai, Wei; Yang, Hong-Ying; Jiao, Xing-Zhi; Feng, Ke-Na; Chen, Jian-Jun; Gao, Kun
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 1777 - 1785
• a: 7.2485 ± 0.0002 Å
• b: 11.0572 ± 0.0004 Å
• c: 17.0554 ± 0.0006 Å
• α: 90°
• β: 99.689 ± 0.002°
• γ: 90°
• Cell volume: 1347.46 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0371
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No