Information card for entry 7153760

Structure parameters

• Formula: C45 H56 N2 O13
• Calculated formula: C45 H56 N2 O13
• SMILES: O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@@H]2[C@@]1(C(=O)C=C1C([C@](O)([C@H]2OC(=O)c2ccccc2)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)[C@@H]1C)(C)C)C.CC#N
• Title of publication: Synthesis and biological evaluation of new paclitaxel analogs and discovery of potent antitumor agents.
• Authors of publication: Nicolaou, Kyriacos C.; Valiulin, Roman A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 4154 - 4163
• a: 13.0117 ± 0.0008 Å
• b: 8.5712 ± 0.0005 Å
• c: 20.0486 ± 0.0012 Å
• α: 90°
• β: 99.543 ± 0.001°
• γ: 90°
• Cell volume: 2205 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No