Information card for entry 2005011

Structure parameters

• Common name: 3β-hydroxy-20methyl-pregn-5,14-dien-16-on(18‒20) lactone
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: C1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@@]12C3=CC(=O)[C@@H]1[C@@H](C)OC2=O
• Title of publication: The New Pentacyclic Saponine Ecdysantherin [3β-Hydroxy-20-methylpregn-5,14-dien-16-one-(18‒20)-lactone] from <i>Ecdysanthera rosea Hook</i>. <i>et Arn</i>. (<i>Apocynaceae</i>) of Vietnam
• Authors of publication: Luger, P.; Weber, M.; Dung, N. X.; Ky, P. T.; The, C. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1574 - 1576
• a: 6.086 ± 0.001 Å
• b: 11.99 ± 0.001 Å
• c: 23.831 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1739 ± 0.4 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: 0.0909
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.1323
• Weighted residual factors for significantly intense reflections: 0.1081
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα,Nifilter
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No