Information card for entry 2206483

Structure parameters

• Chemical name: 3-[(Z)-1-hydroxy-3-oxobutenyl]-2H-chromen-2-one
• Formula: C13 H10 O4
• Calculated formula: C13 H10 O4
• SMILES: o1c(=O)c(cc2ccccc12)/C(=C/C(=O)C)O
• Title of publication: Redetermination of 3-[(<i>Z</i>)-1-hydroxy-3-oxobutenyl]-2<i>H</i>-chromen-2-one at 193 K
• Authors of publication: Xiangshan Wang; Zhaosen Zeng; Yuling Li; Daqing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2599 - o2601
• a: 6.7577 ± 0.0019 Å
• b: 8.799 ± 0.003 Å
• c: 9.89 ± 0.004 Å
• α: 83.17 ± 0.04°
• β: 76.17 ± 0.03°
• γ: 71.1 ± 0.03°
• Cell volume: 539.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes