Information card for entry 4513344

Structure parameters

• Formula: C13 H10 Br N O2
• Calculated formula: C13 H10 Br N O2
• SMILES: Brc1cc(Nc2c(C(=O)O)cccc2)ccc1
• 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: 3.8698 ± 0.0001 Å
• b: 11.1898 ± 0.0005 Å
• c: 13.2866 ± 0.0009 Å
• α: 90.577 ± 0.006°
• β: 91.09 ± 0.006°
• γ: 98.171 ± 0.007°
• Cell volume: 569.35 ± 0.05 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.2744
• Weighted residual factors for all reflections included in the refinement: 0.3094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No