Information card for entry 7247818

Structure parameters

• Common name: Aspirin
• Chemical name: 2-acetoxybenzoicacid
• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: O(C(=O)C)c1c(C(=O)O)cccc1
• Title of publication: Liquid–liquid phase separation and crystallization of aspirin polymorphs from a water–acetonitrile mixed solvent medium through a swift cooling process
• Authors of publication: Muthusamy, Ramya; Karuppannan, Srinivasan
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 47
• Pages of publication: 6611 - 6621
• a: 12.2633 ± 0.0015 Å
• b: 6.5624 ± 0.0008 Å
• c: 11.4726 ± 0.0014 Å
• α: 90°
• β: 111.627 ± 0.003°
• γ: 90°
• Cell volume: 858.28 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1545
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No