Information card for entry 7240980

Structure parameters

• Chemical name: 4-amino-5-chloro-2-methoxybenzoic acid
• Formula: C8 H8 Cl N O3
• Calculated formula: C8 H8 Cl N O3
• SMILES: Clc1c(N)cc(OC)c(c1)C(=O)O
• 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: 7.278 ± 0.0006 Å
• b: 7.533 ± 0.0007 Å
• c: 16.2004 ± 0.0011 Å
• α: 94.713 ± 0.006°
• β: 91.34 ± 0.006°
• γ: 106.926 ± 0.007°
• Cell volume: 845.8 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0969
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No