Information card for entry 7126910

Structure parameters

• Common name: Celecoxib
• Formula: C17 H14 F3 N3 O2 S
• Calculated formula: C17 H14 F3 N3 O2 S
• SMILES: S(=O)(=O)(N)c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1
• Title of publication: A general method for cultivating single crystals from melt microdroplets.
• Authors of publication: Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 9950 - 9953
• a: 5.064 ± 0.0001 Å
• b: 10.0139 ± 0.0001 Å
• c: 16.4073 ± 0.0001 Å
• α: 89.882 ± 0.001°
• β: 85.865 ± 0.001°
• γ: 80.538 ± 0.001°
• Cell volume: 818.524 ± 0.019 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0374
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No