Information card for entry 1100666

Structure parameters

• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: O=c1oc2ccccc2cc1C(=O)OCC
• Title of publication: Crystal Structure of Ethyl-2H-1-benzopyran-2-oxo-3-carboxylate
• Authors of publication: Mahendra, Madegowda; Doreswamy, Beeranahally H.; Sridhar, Mandayam A.; Prasad, Javaregowda S.; Narodia, Vishal P.; Naliapara, Yogesh T.; Shah, Anamik
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x33 - x34
• a: 7.916 ± 0.001 Å
• b: 15.736 ± 0.002 Å
• c: 8.737 ± 0.0008 Å
• α: 90°
• β: 108.11 ± 0.006°
• γ: 90°
• Cell volume: 1034.4 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0902
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No