Information card for entry 2229827

Structure parameters

• Common name: Triterpen
• Chemical name: 3α-Hydroxytirucalla-8,24-dien-21-oic acid‒ 3β-fluorotirucalla-7,24-dien-21-oic acid (0.897:0.103)
• Formula: C30 H46.9 F0.1 O2.9
• Calculated formula: C30 H46.898 F0.102 O2.898
• SMILES: CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O)C
• Title of publication: A cocrystal of 3α-hydroxytirucalla-8,24-dien-21-oic acid and 3β-fluorotirucalla-7,24-dien-21-oic acid (0.897:0.103)
• Authors of publication: Yousuf, S.; Kamdem, R. S. T.; Wafo, P.; Ngadjui, B. T.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1015 - o1016
• a: 11.2868 ± 0.0009 Å
• b: 11.2868 ± 0.0009 Å
• c: 36.446 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4020.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes