Information card for entry 2242580

Structure parameters

• Chemical name: [5-(4-Methoxyphenyl)-2-methyl-2<i>H</i>-1,2,3-triazol-4-yl](thiophen-2-yl)methanone
• Formula: C15 H13 N3 O2 S
• Calculated formula: C15 H13 N3 O2 S
• SMILES: s1c(ccc1)C(=O)c1nn(nc1c1ccc(OC)cc1)C
• Title of publication: Crystal structure analysis of [5-(4-methoxyphenyl)-2-methyl-2<i>H</i>-1,2,3-triazol-4-yl](thiophen-2-yl)methanone
• Authors of publication: Bhandary, Subhrajyoti; Girish, Yarabhally R.; Venugopala, Katharigatta N.; Chopra, Deepak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1178 - 1181
• a: 8.5851 ± 0.001 Å
• b: 16.8986 ± 0.0019 Å
• c: 9.3455 ± 0.0011 Å
• α: 90°
• β: 92.465 ± 0.004°
• γ: 90°
• Cell volume: 1354.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes