Information card for entry 8107497

Structure parameters

• Chemical name: 2-methoxy-4-(methoxycarbonyl)phenyl 2-chloro-4-fluorobenzoate
• Formula: C16 H12 Cl F O5
• Calculated formula: C16 H12 Cl F O5
• Title of publication: Crystal structure of 2-methoxy-4-(methoxy-carbonyl)phenyl 2-chloro-4-fluorobenzoate, C16H12ClFO5
• Authors of publication: Xiong, Xin-Ting; Xiao, Pan-Lei; Ou-Yang, Xiao-Hui; Nie, Xu-Liang; Song, Xiu-Ying
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 571 - 573
• a: 14.7536 ± 0.0006 Å
• b: 7.8281 ± 0.0003 Å
• c: 14.0501 ± 0.0007 Å
• α: 90°
• β: 111.174 ± 0.005°
• γ: 90°
• Cell volume: 1513.13 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No