Information card for entry 4513340

Structure parameters

• Formula: C13 H10 Cl N O2
• Calculated formula: C13 H10 Cl N O2
• SMILES: N(c1c(C(=O)O)cccc1)c1cc(Cl)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: 4.0009 ± 0.0001 Å
• b: 8.6998 ± 0.0002 Å
• c: 16.337 ± 0.0012 Å
• α: 101.9 ± 0.007°
• β: 92.486 ± 0.007°
• γ: 97.827 ± 0.007°
• Cell volume: 549.74 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No