Information card for entry 4506597

Structure parameters

• Common name: 2-acetoxybenzoic acid
• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• Title of publication: Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study
• Authors of publication: Arputharaj, David Stephen; Hathwar, Venkatesha R.; Guru Row, Tayur N.; Kumaradhas, Poomani
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4357
• a: 11.268 ± 0.0008 Å
• b: 6.5498 ± 0.0004 Å
• c: 11.2646 ± 0.0007 Å
• α: 90°
• β: 95.933 ± 0.004°
• γ: 90°
• Cell volume: 826.91 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.896
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No