Information card for entry 4510771

Structure parameters

• Chemical name: Docetaxel trihydrate
• Formula: C43 H59 N O17
• Calculated formula: C43 H59 N O17
• SMILES: [C@]12([C@H]([C@@H]3[C@]4([C@@H](C[C@@H]([C@]3(C(=O)[C@@H](C(=C([C@H](C1)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C)C2(C)C)O)C)O)OC4)OC(=O)C)OC(=O)c1ccccc1)O.O.O.O
• Title of publication: The Devil is in the Detail: A Rare H-Bonding Motif in New Forms of Docetaxel
• Authors of publication: Vella-Zarb, Liana; Dinnebier, Robert E.; Baisch, Ulrich
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4402
• a: 8.594 ± 0.002 Å
• b: 12.644 ± 0.003 Å
• c: 39.717 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4315.7 ± 1.8 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 4
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No