Information card for entry 4029428

Structure parameters

• Formula: C25 H25 Br N4 O4
• Calculated formula: C25 H25 Br N4 O4
• SMILES: Brc1ccc2N(C(=O)[C@](NC(=O)OC(C)(C)C)(c2c1)[C@@H](C(=O)n1nccc1)c1ccccc1)C
• Title of publication: Organocatalyzed enantioselective mannich reaction of pyrazoleamides with isatin-derived ketimines.
• Authors of publication: Li, Tian-Ze; Wang, Xi-Bo; Sha, Feng; Wu, Xin-Yan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4332 - 4339
• a: 41.527 ± 0.006 Å
• b: 11.0922 ± 0.0017 Å
• c: 26.113 ± 0.004 Å
• α: 90°
• β: 123.323 ± 0.003°
• γ: 90°
• Cell volume: 10051 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No