Information card for entry 1544462

Structure parameters

• Chemical name: ysl-cycloaddition-pro-Allyl
• Formula: C27 H32 N2 O7
• Calculated formula: C27 H32 N2 O7
• SMILES: O(c1cc2N([C@H]3[C@]4(c2cc1)CCN1[C@@]24O[C@@]3(C(=O)OC)[C@H]([C@]2(CCC1=O)CC)C(=O)OCC=C)C)C.O(c1cc2N([C@@H]3[C@@]4(c2cc1)CCN1[C@]24O[C@]3(C(=O)OC)[C@@H]([C@@]2(CCC1=O)CC)C(=O)OCC=C)C)C
• 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: 9.067 ± 0.005 Å
• b: 9.572 ± 0.004 Å
• c: 14.08 ± 0.007 Å
• α: 89.833 ± 0.015°
• β: 82.205 ± 0.018°
• γ: 85.541 ± 0.016°
• Cell volume: 1207 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No