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Information card for entry 4030314
Preview
Coordinates | 4030314.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H10 O4 |
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Calculated formula | C12 H10 O4 |
SMILES | O1C(=O)c2c(cc(cc2)C(=O)OC)C\1=C\C |
Title of publication | Rh(III)-Catalyzed Oxidative Coupling of Benzoic Acids with Geminal-Substituted Vinyl Acetates: Synthesis of 3-Substituted Isocoumarins. |
Authors of publication | Zhang, Mingliang; Zhang, Hui-Jun; Han, Tiantian; Ruan, Wenqing; Wen, Ting-Bin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 80 |
Journal issue | 1 |
Pages of publication | 620 |
a | 7.5873 ± 0.0009 Å |
b | 8.0869 ± 0.0012 Å |
c | 10.0489 ± 0.0009 Å |
α | 102.73 ± 0.01° |
β | 96.588 ± 0.009° |
γ | 117.756 ± 0.013° |
Cell volume | 515.07 ± 0.14 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0619 |
Residual factor for significantly intense reflections | 0.0517 |
Weighted residual factors for significantly intense reflections | 0.14 |
Weighted residual factors for all reflections included in the refinement | 0.147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4030314.html
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