Information card for entry 2224918

Structure parameters

• Chemical name: (20<i>S</i>)-24,25-Dihydroxy-20,24-epoxy-3,4-secodammar-4(28)-en-3-oic acid
• Formula: C30 H50 O5
• Calculated formula: C30 H50 O5
• SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@](O1)(O)C(O)(C)C)C)C(=C)C
• Title of publication: (20<i>S</i>)-24,25-Dihydroxy-20,24-epoxy-3,4-secodammar-4(28)-en-3-oic acid from <i>Aglaia smithii</i>
• Authors of publication: Harneti, Desi; Supratman, Unang; Mukhtar, Mat Ropi; Awang, Khalijah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o416
• a: 7.7322 ± 0.0001 Å
• b: 22.4976 ± 0.0004 Å
• c: 31.6043 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5497.76 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes