Information card for entry 8107518

Structure parameters

• Formula: C26 H21 Cl N2 O6 S
• Calculated formula: C26 H21 Cl N2 O6 S
• Title of publication: The co-crystal structure of etoricoxib–phthalic acid (1/1), C18H15ClN2O2S·C8H6O4
• Authors of publication: Ma, Yu-Heng; Zhu, Miao-Miao; Zhang, Chun-Ni; Tang, Xiao-Sa; Zhang, Wei-Guo; Ma, Wen-Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 641 - 643
• a: 8.434 ± 0.0017 Å
• b: 12.172 ± 0.002 Å
• c: 12.816 ± 0.003 Å
• α: 89.98 ± 0.03°
• β: 77.41 ± 0.03°
• γ: 72.52 ± 0.03°
• Cell volume: 1221.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No