Information card for entry 8104767

Structure parameters

• Formula: C7 H6 F3 N O2
• Calculated formula: C7 H6 F3 N O2
• SMILES: C(c1ccc(C(=O)OC)[nH]1)(F)(F)F
• Title of publication: The crystal structure of methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate, C7H6F3NO2
• Authors of publication: Yang, De-Zheng; Gao, Ting; Zhao, Chun-Shen; Chai, Hui-Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 561 - 563
• a: 11.3688 ± 0.0004 Å
• b: 10.6836 ± 0.0003 Å
• c: 14.4518 ± 0.0005 Å
• α: 90°
• β: 112.532 ± 0.001°
• γ: 90°
• Cell volume: 1621.32 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0839
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No