Information card for entry 4510773

Structure parameters

• Chemical name: Docetaxel hydrate ethanol solvate
• Formula: C45 H60 N O16
• Calculated formula: C45 H60 N O16
• 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: 12.608 ± 0.003 Å
• b: 8.6626 ± 0.0019 Å
• c: 20.353 ± 0.004 Å
• α: 90°
• β: 98.942 ± 0.002°
• γ: 90°
• Cell volume: 2195.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No