Information card for entry 1503192

Structure parameters

• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: C1(=CC(=O)c2ccccc2O1)C(=O)OCC
• 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: 4.6951 ± 0.0008 Å
• b: 9.7328 ± 0.0016 Å
• c: 22.307 ± 0.004 Å
• α: 90°
• β: 94.848 ± 0.002°
• γ: 90°
• Cell volume: 1015.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No