Information card for entry 1544229

Structure parameters

• Common name: 4-Methylanilinium 2-hydroxysuccinate
• Chemical name: 4-Methylanilinium 3-carboxy-2-hydroxypropanoate
• Formula: C11 H15 N O5
• Calculated formula: C11 H15 N O5
• SMILES: c1(ccc(cc1)[NH3+])C.C(=O)(C(CC(=O)O)O)[O-]
• Title of publication: 4-Methylanilinium 3-carboxy-2-hydroxypropanoate
• Authors of publication: Kalaiyarasi, S.; Devi, S. Reena; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161525
• a: 7.4849 ± 0.0008 Å
• b: 16.1306 ± 0.0016 Å
• c: 10.4904 ± 0.001 Å
• α: 90°
• β: 109.234 ± 0.003°
• γ: 90°
• Cell volume: 1195.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes