Information card for entry 4508638

Structure parameters

• Common name: methyl paraben
• Chemical name: Methyl p-hydroxybenzoate
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=C(c1ccc(O)cc1)OC
• Title of publication: Methyl ParabenA New Polymorph?
• Authors of publication: Vujovic, Dejana; Nassimbeni, Luigi R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1595
• a: 13.006 ± 0.003 Å
• b: 17.261 ± 0.004 Å
• c: 12.209 ± 0.002 Å
• α: 90°
• β: 129.12 ± 0.03°
• γ: 90°
• Cell volume: 2126.4 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No