Information card for entry 2008589

Structure parameters

• Common name: (1S,3R)-Carpropamide
• Formula: C15 H18 Cl3 N O
• Calculated formula: C15 H18 Cl3 N O
• SMILES: CC[C@@]1(C(=O)N[C@@H](c2ccc(cc2)Cl)C)[C@H](C1(Cl)Cl)C
• Title of publication: Absolute configuration of the active stereoisomer of new rice fungicide Carpropamid
• Authors of publication: Koketsu, Mamoru; Kagabu, Shinzo; Matsuoka, Masashi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1025 - 1027
• a: 13.6977 ± 0.0005 Å
• b: 19.8307 ± 0.0008 Å
• c: 12.7594 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3465.9 ± 0.3 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.0952
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No