Information card for entry 2237329

Structure parameters

• Chemical name: Methyl 2,4-dihydroxy-5-(2-methylpropanamido)benzoate
• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: O(C)C(=O)c1c(O)cc(O)c(NC(=O)C(C)C)c1
• Title of publication: Methyl 2,4-dihydroxy-5-(2-methylpropanamido)benzoate
• Authors of publication: Naz, Syeda Sohaila; Islam, Nazar Ul; Tahir, M. Nawaz; Shah, Muhammad Raza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o221
• a: 22.732 ± 0.004 Å
• b: 8.2338 ± 0.0016 Å
• c: 14.743 ± 0.003 Å
• α: 90°
• β: 113.506 ± 0.009°
• γ: 90°
• Cell volume: 2530.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1754
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes