Information card for entry 8106846

Structure parameters

• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: s1c(ccc1)C1=NN(C(C1)c1ccc(cc1)C)C(=O)N
• Title of publication: Crystal structure of 3-(thiophen-2-yl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
• Authors of publication: Barakat, Assem; Shivalingegowda, Naveen; Renuka, Nagamallu; Kariyappa, Ajay Kumar; Abdoh, Muneer; Warad, Ismail; Lokanath, Neratur Krishnappagowda
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 267 - 269
• a: 10.2852 ± 0.0005 Å
• b: 10.1649 ± 0.0005 Å
• c: 14.7694 ± 0.0008 Å
• α: 90°
• β: 107.442 ± 0.002°
• γ: 90°
• Cell volume: 1473.11 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No