Information card for entry 2006465

Structure parameters

• Common name: Isoalangidiol monoacetate
• Chemical name: (3α,18α)-B':A'-Neogammacerane-3,18-diol
• Formula: C32 H54 O3
• Calculated formula: C32 H54 O3
• SMILES: C1C[C@@H](C([C@H]2CC[C@]3([C@H]([C@]12C)CC[C@@H]1[C@@]3(CC[C@@]2([C@@]1(O)CC[C@H]2C(C)C)C)C)C)(C)C)OC(=O)C
• Title of publication: Isoalangidiol Monoacetate, a Triterpene Alcohol
• Authors of publication: Bhattacharyya, Kinkini; Chaudhuri, Siddhartha; Achari, Basudeb; Mazumdar, Biswanath; Mazumdar, Sunil Kumar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1299 - 1301
• a: 12.201 ± 0.002 Å
• b: 12.8625 ± 0.0014 Å
• c: 18.571 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2914.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1575
• Weighted residual factors for significantly intense reflections: 0.1353
• Goodness-of-fit parameter for all reflections: 0.981
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No