Information card for entry 2011949

Structure parameters

• Chemical name: 3α-hydroxytirucalla-7,24-diene-21-oic acid
• Formula: C30 H48 O3
• Calculated formula: C30 H48 O3
• SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@@]1(CC[C@H]2[C@@H](C(=O)O)CC\C=C(C)\C)C)C)C
• Title of publication: 3α-Hydroxytirucalla-7,24-dien-21-oic acid: a triterpene from <i>Protium crenatum</i> Sandwith
• Authors of publication: Mora, Asiloé J.; Delgado, Gerzon; Delgado, Graciela Díaz de; Usubillaga, Alfredo; Khouri, Nancy; Bahsas, Ali
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 638 - 640
• a: 11.3717 ± 0.0006 Å
• b: 11.3717 ± 0.0006 Å
• c: 36.739 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4114.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No