Information card for entry 4125115

Structure parameters

• Formula: C23 H24 N2 O3
• Calculated formula: C23 H24 N2 O3
• SMILES: O=C1N2[C@H]3[C@@](c4[nH]c5c(cccc5)c4CC2)(C[C@@H]1[C@@H]1C3=CCCC1)C(=O)OC
• Title of publication: Synthesis of a Potent Vinblastine: Rationally Designed Added Benign Complexity.
• Authors of publication: Allemann, Oliver; Brutsch, Manuela; Lukesh, 3rd, John C; Brody, Daniel M.; Boger, Dale L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 27
• Pages of publication: 8376 - 8379
• a: 7.9683 ± 0.0002 Å
• b: 10.4097 ± 0.0003 Å
• c: 22.0972 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.91 ± 0.1 ų
• Cell temperature: 185 K
• Ambient diffraction temperature: 185 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: 0.0469
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No