Information card for entry 4500726

Structure parameters

• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O(C(=O)c1ccc(O)cc1)C
• Title of publication: Crystal Structure of Methyl Paraben Polymorph II
• Authors of publication: Nath, Naba K.; Aggarwal, Himanshu; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 967
• a: 4.8186 ± 0.0013 Å
• b: 14.63 ± 0.004 Å
• c: 10.239 ± 0.003 Å
• α: 90°
• β: 99.81 ± 0.005°
• γ: 90°
• Cell volume: 711.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No