Information card for entry 8105604

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: O=C(Oc1ccc2c(oc(=O)c(c2)C)c1)CC
• Title of publication: Crystal structure of 3-methyl-2-oxo-2H-chromen-7-yl propionate, C13H12O4
• Authors of publication: Wang, Bei-Bei; Zang, Chuan-Yi; Zhang, Ling; Wu, Wei-Na
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 243 - 244
• a: 6.141 ± 0.005 Å
• b: 8.108 ± 0.006 Å
• c: 12.234 ± 0.009 Å
• α: 79.257 ± 0.012°
• β: 76.82 ± 0.012°
• γ: 74.687 ± 0.011°
• Cell volume: 566.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No