Information card for entry 8106953

Structure parameters

• Chemical name: prop-2-en-1-yl-2-oxo-2<i>H</i>-1-benzopyran-3-carboxylate
• Formula: C13 H10 O4
• Calculated formula: C13 H10 O4
• Title of publication: Crystal structure of prop-2-en-1-yl 2-oxo-2H-1-benzopyran-3-carboxylate, C13H10O4
• Authors of publication: Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 609 - 611
• a: 9.3751 ± 0.0002 Å
• b: 17.334 ± 0.0003 Å
• c: 13.3828 ± 0.0002 Å
• α: 90°
• β: 98.46 ± 0.001°
• γ: 90°
• Cell volume: 2151.15 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No