Information card for entry 2021009

Structure parameters

• Common name: Ethyl 3,5-bis(hydroxymethyl)-4-methoxybenzoate
• Chemical name: Ethyl 3,5-bis(hydroxymethyl)-4-methoxybenzoate
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: OCc1cc(cc(c1OC)CO)C(=O)OCC
• Title of publication: Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives
• Authors of publication: Nestler, Robert; Schwarzer, Anke; Gruber, Tobias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 7.8601 ± 0.001 Å
• b: 8.2489 ± 0.0011 Å
• c: 10.7883 ± 0.0014 Å
• α: 81.538 ± 0.011°
• β: 72.352 ± 0.01°
• γ: 61.93 ± 0.009°
• Cell volume: 588.15 ± 0.15 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes