Information card for entry 7051029

Structure parameters

• Chemical name: (2R)-N-(5-methyl-3-pyrazolyl)bornane-10,2-sultam
• Formula: C14 H21 N3 O2 S
• Calculated formula: C14 H21 N3 O2 S
• SMILES: [nH]1nc(cc1C)N1S(=O)(=O)C[C@@]23[C@H]1C[C@@H](CC2)C3(C)C
• Title of publication: Structure of chiral pyrazoles in the solid state and in solution
• Authors of publication: Marcial Moreno-Mañas; Rosa M. Sebastián; Adelina Vallribera; Juan F. Piniella; Angel Álvarez-Larena; María Luisa Jimeno; José Elguero
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 329 - 335
• a: 9.309 ± 0.002 Å
• b: 12.306 ± 0.004 Å
• c: 13.322 ± 0.003 Å
• α: 90°
• β: 104.8 ± 0.02°
• γ: 90°
• Cell volume: 1475.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No