Information card for entry 7217306

Structure parameters

• Chemical name: Cabazitaxel
• Formula: C45 H57 N O14
• Calculated formula: C45 H57 N O14
• SMILES: O([C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C(=O)[C@H](OC)C(=C1C)C2(C)C)([C@@H](OC)C[C@H]1OC[C@@]31OC(=O)C)C)C(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Towards understanding P-gp resistance: a case study of the antitumour drug cabazitaxel
• Authors of publication: Baisch, U.; Vella-Zarb, L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10161
• a: 8.351 ± 0.003 Å
• b: 44.438 ± 0.017 Å
• c: 11.41 ± 0.004 Å
• α: 90°
• β: 98.532 ± 0.005°
• γ: 90°
• Cell volume: 4187 ± 3 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 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: 0.1306
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No