Information card for entry 4507506

Structure parameters

• Common name: methyl paraben
• Chemical name: methyl 4-hydroxybenzoate
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=C(OC)c1ccc(O)cc1
• Title of publication: Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences.
• Authors of publication: Gelbrich, Thomas; Braun, Doris E.; Ellern, Arkady; Griesser, Ulrich J.
• Journal of publication: Crystal growth & design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1206 - 1217
• a: 5.9845 ± 0.0006 Å
• b: 8.3384 ± 0.0006 Å
• c: 14.4209 ± 0.0012 Å
• α: 90°
• β: 96.526 ± 0.009°
• γ: 90°
• Cell volume: 714.96 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No