Information card for entry 1544465

Structure parameters

• Chemical name: ysl-cycloaddition-pro-CO2Me-unnatural
• Formula: C25 H30 N2 O7
• Calculated formula: C25 H30 N2 O7
• SMILES: O=C1N2[C@@]34O[C@]([C@H]5N(c6c([C@@]45CC2)ccc(OC)c6)C)([C@H]([C@]3(CC1)CC)C(=O)OC)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: 8.9658 ± 0.0001 Å
• b: 14.5779 ± 0.0002 Å
• c: 17.7311 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2317.5 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0305
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No