Information card for entry 7248136

Structure parameters

• Formula: C10 H14 N2 O3
• Calculated formula: C10 H14 N2 O3
• SMILES: N(C=O)(C)C.O=C(O)c1ccc(N)cc1
• Title of publication: Crystallization of para-aminobenzoic acid forms from specific solvents
• Authors of publication: Hussain, Mohammed Noorul; Van Meervelt, Luc; Van Gerven, Tom
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1647 - 1656
• a: 9.1603 ± 0.0007 Å
• b: 11.1181 ± 0.0008 Å
• c: 11.9004 ± 0.0009 Å
• α: 90°
• β: 110.772 ± 0.009°
• γ: 90°
• Cell volume: 1133.22 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No