Information card for entry 4510776

Structure parameters

• Chemical name: Docetaxel monohydrate
• Formula: C43 H53 N O14
• Calculated formula: C43 H52 N O14
• SMILES: O1[C@H]2[C@](OC(=O)C)([C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C(=C([C@@H](O)C(=O)[C@@]3([C@@H](O)C2)C)C4(C)C)C)C1
• 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: 8.6078 ± 0.0008 Å
• b: 12.9231 ± 0.0016 Å
• c: 38.421 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4273.9 ± 0.9 ų
• Ambient diffraction temperature: 383.15 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
• Goodness-of-fit parameter for all reflections: 1.169
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No