Information card for entry 8103242

Structure parameters

• Chemical name: [3,5-dimethyl-4-(prop-2-ynyl)-1H-pyrazol-1-yl](furan-2-yl)methanone
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: n1(nc(c(c1C)CC#C)C)C(=O)c1occc1
• Title of publication: Crystal structure of [3,5-dimethyl-4-(prop-2-ynyl)-1H-pyrazol-1-yl](2-furyl)methanone, C13H12N2O2
• Authors of publication: Kairat Beketov; Svetlana Vizer; Kazbek Yerzhanov
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 569
• a: 7.928 ± 0.0016 Å
• b: 16.358 ± 0.003 Å
• c: 9.506 ± 0.0019 Å
• α: 90°
• β: 106.44 ± 0.03°
• γ: 90°
• Cell volume: 1182.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1802
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No