Information card for entry 1544463

Structure parameters

• Chemical name: ysl-acid-unnatural
• Formula: C25 H32 Cl2 N2 O6
• Calculated formula: C25 H32 Cl2 N2 O6
• SMILES: ClCCl.O[C@]1([C@H]([C@]2(C=CCN3[C@H]2[C@]2([C@@H]1N(c1c2ccc(OC)c1)C)CC3)CC)C(=O)O)C(=O)OC
• Title of publication: Total synthesis of a key series of vinblastines modified at C4 that define the importance and surprising trends in activity.
• Authors of publication: Yang, Shouliang; Sankar, Kuppusamy; Skepper, Colin K.; Barker, Timothy J.; Lukesh, 3rd, John C; Brody, Daniel M.; Brütsch, Manuela M; Boger, Dale L.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1560 - 1569
• a: 7.8529 ± 0.0008 Å
• b: 15.3187 ± 0.0015 Å
• c: 20.944 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2519.5 ± 0.4 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No