Information card for entry 2229670

Structure parameters

• Common name: Epielemadienolic acid
• Chemical name: 3α-Hydroxytirucalla-8,24-dien-21-oic acid
• Formula: C30 H48 O3
• Calculated formula: C30 H48 O3
• SMILES: OC(=O)[C@H]([C@H]1[C@@]2(CCC3=C(CC[C@H]4C([C@H](O)CC[C@]34C)(C)C)[C@]2(CC1)C)C)CCC=C(C)C
• Title of publication: 3α-Hydroxytirucalla-8,24-dien-21-oic acid
• Authors of publication: Yousuf, S.; Kamdem, R. S. T.; Ngadjui, B. T.; Wafo, P.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o937 - o938
• a: 11.2794 ± 0.0002 Å
• b: 11.2794 ± 0.0002 Å
• c: 36.6986 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4043.45 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes