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Information card for entry 4515610
Preview
Coordinates | 4515610.cif |
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Original paper (by DOI) | HTML |
Formula | C8 H7 Cl O3 |
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Calculated formula | C8 H7 Cl O3 |
SMILES | Clc1c(O)cccc1C(=O)OC |
Title of publication | Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications |
Authors of publication | Xiong, Xiaodong; Yeung, Ying-Yeung |
Journal of publication | ACS Catalysis |
Year of publication | 2018 |
Journal volume | 8 |
Journal issue | 5 |
Pages of publication | 4033 |
a | 14.4042 ± 0.0014 Å |
b | 3.8522 ± 0.0004 Å |
c | 14.6641 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 813.68 ± 0.14 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0432 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.0891 |
Weighted residual factors for all reflections included in the refinement | 0.0916 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
225754 (current) | 2019-11-10 | cif/ Adding structures of 4515610 via cif-deposit CGI script. |
4515610.cif |
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