Information card for entry 4513337

Structure parameters

• Formula: C14 H12 Br N O2
• Calculated formula: C14 H12 Br N O2
• SMILES: N(c1c(C(=O)O)cccc1)c1cccc(Br)c1C
• Title of publication: Structure‒Polymorphism Study of Fenamates: Toward Developing an Understanding of the Polymorphophore
• Authors of publication: López-Mejías, Vilmalí; Matzger, Adam J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3955
• a: 3.8903 ± 0.0001 Å
• b: 22.1951 ± 0.0004 Å
• c: 14.3302 ± 0.001 Å
• α: 90°
• β: 94.991 ± 0.007°
• γ: 90°
• Cell volume: 1232.66 ± 0.1 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No