Information card for entry 7240988

Structure parameters

• Chemical name: 4-amino-2-methylbenzoic acid
• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: OC(=O)c1c(cc(N)cc1)C
• Title of publication: Can solvated intermediates inform us about nucleation pathways? The case of β-pABA
• Authors of publication: Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.7494 ± 0.00014 Å
• b: 8.12614 ± 0.00016 Å
• c: 22.7285 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.28 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No