Information card for entry 1503193

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: C1(=CC(=O)c2ccccc2O1)C(=O)OC(C)C
• Title of publication: Exclusive photodimerization reactions of chromone-2-carboxylic esters depending on reaction media.
• Authors of publication: Sakamoto, Masami; Yagishita, Fumitoshi; Kanehiro, Masayuki; Kasashima, Yoshio; Mino, Takashi; Fujita, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4435 - 4437
• a: 8.0748 ± 0.0007 Å
• b: 9.2016 ± 0.0008 Å
• c: 15.5271 ± 0.0013 Å
• α: 90°
• β: 100.084 ± 0.001°
• γ: 90°
• Cell volume: 1135.86 ± 0.17 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0423
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No