Information card for entry 2008289

Structure parameters

• Common name: C14-oxygenated taxoid
• Chemical name: Taxa-4(20),11-diene-2α,5α,10β,14β-tetrayl 2α,5α,10β-triacetate 14β-(2-methylbutyrate)
• Formula: C31 H46 O8
• Calculated formula: C31 H46 O8
• SMILES: [C@H]12[C@@H]([C@H]3C(=C)[C@@H](CC[C@@]3(C[C@H](C(=C(C[C@H]1OC(=O)[C@@H](CC)C)C)C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• Title of publication: A C-14 oxygenated taxoid from the heartwood of <i>Taxus wallichiana</i>
• Authors of publication: Chattopadhyay, Sunil K.; Sarkhel, Sanjay; Kulshrestha, Manish; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: IUC9900014
• a: 9.789 ± 0.007 Å
• b: 12.754 ± 0.003 Å
• c: 24.586 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3070 ± 3 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: 0.1324
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections: 0.2701
• Weighted residual factors for significantly intense reflections: 0.1886
• Goodness-of-fit parameter for all reflections: 0.731
• Goodness-of-fit parameter for significantly intense reflections: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No