Information card for entry 2004061

Structure parameters

• Chemical name: 2α,5α,9α-Trihydroxy-10β,13α-diacetoxy-4b,20-epoxy-taxa-11-ene
• Formula: C24 H36 O8
• Calculated formula: C24 H36 O8
• SMILES: [C@@H]12[C@H]([C@@H]3[C@@]4([C@H](CC[C@]3([C@H]([C@@H](C(=C([C@H](C1)OC(=O)C)C)C2(C)C)OC(=O)C)O)C)O)CO4)O
• Title of publication: 2α,5α,9α-Trihydroxy-10β,13α-diacetoxy-4β,20-epoxy-taxa-11-en, ein neues Taxan aus <i>Taxus chinensis</i>
• Authors of publication: Wiedenfeld, H.; Knoch, F.; Zhang, Z. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2184 - 2186
• a: 8.77 ± 0.02 Å
• b: 20.42 ± 0.03 Å
• c: 13.17 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2359 ± 7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.0837
• Goodness-of-fit parameter for all reflections: 0.708
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No