Information card for entry 4022277

Structure parameters

• Formula: C19 H21 N O3
• Calculated formula: C19 H21 N O3
• SMILES: O(c1ccc([C@@H](N2C(=O)[C@H](O)[C@@]2(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: 7.2889 ± 0.0007 Å
• b: 7.5705 ± 0.0006 Å
• c: 15.566 ± 0.002 Å
• α: 90°
• β: 96.4 ± 0.4°
• γ: 90°
• Cell volume: 853.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0496
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections: 1.903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.903
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No