Information card for entry 1550386

Structure parameters

• Chemical name: Ethyl 2,4-dihydroxy-6-methylbenzoate
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O=C(OCC)c1c(O)cc(O)cc1C
• Title of publication: Crystal structure of the ethyl 2,4-dihydroxy-6-methylbenzoate from <i>Illicium difengpi</i> K.I.B et K.I.M.
• Authors of publication: Xiong, Huiping; Mao, Shilong; Lv, Qianzhou; Zhang, Ning
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: x181776
• a: 7.818 ± 0.003 Å
• b: 17.017 ± 0.006 Å
• c: 8.189 ± 0.003 Å
• α: 90°
• β: 117.459 ± 0.004°
• γ: 90°
• Cell volume: 966.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No