Information card for entry 4027353

Structure parameters

• Formula: C18 H14 O4
• Calculated formula: C18 H14 O4
• SMILES: c12ccccc1c(=O)c(C(=O)OC)c(c1ccc(C)cc1)o2
• Title of publication: Alcohol Mediated Synthesis of 4-Oxo-2-aryl-4H-chromene-3-carboxylate Derivatives from 4-Hydroxycoumarins
• Authors of publication: Manoj R. Zanwar; Mustafa J. Raihan; Sachin D. Gawande; Veerababurao Kavala; Donala Janreddy; Chun-Wei Kuo; Ram Ambre; Ching-Fa Yao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6495 - 6504
• a: 12.6159 ± 0.0004 Å
• b: 8.2338 ± 0.0002 Å
• c: 14.704 ± 0.0004 Å
• α: 90°
• β: 108.352 ± 0.001°
• γ: 90°
• Cell volume: 1449.72 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No