Information card for entry 2200648

Structure parameters

• Common name: Rearranged taxoid
• Chemical name: 10,13-Deacetyl abeo-baccatin IV
• Formula: C28 H40 O12
• Calculated formula: C28 H40 O12
• SMILES: [C@]12([C@@H]([C@H]3[C@@]4([C@H](C[C@H]([C@@]3([C@@H]([C@H](C1=C([C@@H](C2)O)C)O)OC(=O)C)C)OC(=O)C)OC4)OC(=O)C)OC(=O)C)C(C)(C)O
• Title of publication: A taxane diterpenoid from the needles of <i>Taxus wallichiana</i>
• Authors of publication: Chattopadhyay, Sunil K.; Sharon, Ashoke; Yadav, Umesh; Srivastava, Sachin; Mehta, Vijay K.; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1158 - o1160
• a: 8.957 ± 0.001 Å
• b: 9.667 ± 0.001 Å
• c: 9.827 ± 0.001 Å
• α: 110.1 ± 0.01°
• β: 92.42 ± 0.01°
• γ: 110.39 ± 0.01°
• Cell volume: 736.21 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes