Information card for entry 8107092

Structure parameters

• Formula: C21 H19 N5 O3 S2
• Calculated formula: C21 H19 N5 O3 S2
• Title of publication: Crystal structure of ethyl 5-amino-3-(methylthio)-1-(1-phenyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl)-1H-pyrazole-4-carboxylate, C21H19N5O3S2
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1051 - 1052
• a: 24.7576 ± 0.0012 Å
• b: 5.0596 ± 0.0002 Å
• c: 16.9165 ± 0.0008 Å
• α: 90°
• β: 101.63 ± 0.002°
• γ: 90°
• Cell volume: 2075.52 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No