Information card for entry 2242781

Structure parameters

• Chemical name: 3-Methoxybenzoic acid
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=C(O)c1cc(OC)ccc1
• Title of publication: Crystal structure of a second monoclinic polymorph of 3-methoxybenzoic acid with <i>Z</i>' = 1
• Authors of publication: Chia, Tze Shyang; Kwong, Huey Chong; Wong, Qin Ai; Quah, Ching Kheng; Arafath, Md. Azharul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 8 - 11
• a: 3.8018 ± 0.0004 Å
• b: 15.6027 ± 0.0016 Å
• c: 11.9755 ± 0.0012 Å
• α: 90°
• β: 90.889 ± 0.002°
• γ: 90°
• Cell volume: 710.28 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes