Information card for entry 4022278

Structure parameters

• Formula: C21 H23 N O4
• Calculated formula: C21 H23 N O4
• SMILES: O(c1ccc([C@H](N2[C@]([C@@H](OC(=O)C)C2=O)(c2ccccc2)C)C)cc1)C
• Title of publication: Synthesis of C-3' Methyl Taxotere (Docetaxel)
• Authors of publication: Christophe Lucatelli; Florian Viton; Yves Gimbert; Andrew E. Greene
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 9468 - 9470
• a: 8.787 ± 0.002 Å
• b: 10.58 ± 0.001 Å
• c: 21.09 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.8 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.044
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections: 1.887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.887
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No