Information card for entry 4104047

Structure parameters

• Formula: C17 H18 N4 O6
• Calculated formula: C17 H18 N4 O6
• SMILES: O1[C@@H]([C@@H]2N(c3c(cc(N(=O)=O)cc3)CC32C(=O)NC(=O)NC3=O)C[C@@H]1C)C.O1[C@H]([C@H]2N(c3c(cc(N(=O)=O)cc3)CC32C(=O)NC(=O)NC3=O)C[C@H]1C)C
• Title of publication: Synthesis of (-)-PNU-286607 by Asymmetric Cyclization of Alkylidene Barbiturates
• Authors of publication: J. Craig Ruble; Alexander R. Hurd; Timothy A. Johnson; Debra A. Sherry; Michael R. Barbachyn; Peter L. Toogood; Gordon L. Bundy; David R. Graber; Gregg M. Kamilar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3991 - 3997
• a: 22.5453 ± 0.0007 Å
• b: 10.6236 ± 0.0003 Å
• c: 17.5931 ± 0.0006 Å
• α: 90°
• β: 116.324 ± 0.002°
• γ: 90°
• Cell volume: 3776.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No