Information card for entry 2238135

Structure parameters

• Chemical name: 2-Methoxy-4-(prop-2-en-1-yl)phenyl benzoate
• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: C=CCc1ccc(c(c1)OC)OC(=O)c1ccccc1
• Title of publication: 2-Methoxy-4-(prop-2-en-1-yl)phenyl benzoate
• Authors of publication: Pichika, Mallikarjuna Rao; Kang, Yew Beng; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1088
• a: 9.9334 ± 0.0006 Å
• b: 9.5124 ± 0.0005 Å
• c: 14.9463 ± 0.0009 Å
• α: 90°
• β: 103.405 ± 0.006°
• γ: 90°
• Cell volume: 1373.81 ± 0.14 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: 0.0799
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes