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Information card for entry 1545778
Preview
Coordinates | 1545778.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H12 O2 Se |
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Calculated formula | C14 H12 O2 Se |
SMILES | c1ccccc1[Se]c1c(c(ccc1)C)C(=O)O |
Title of publication | Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones. |
Authors of publication | Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 9 |
Pages of publication | 2430 - 2433 |
a | 7.4743 ± 0.0006 Å |
b | 17.3909 ± 0.0014 Å |
c | 10.0665 ± 0.0006 Å |
α | 90° |
β | 107.933 ± 0.003° |
γ | 90° |
Cell volume | 1244.92 ± 0.16 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0608 |
Residual factor for significantly intense reflections | 0.0339 |
Weighted residual factors for significantly intense reflections | 0.0798 |
Weighted residual factors for all reflections included in the refinement | 0.0891 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
197488 (current) | 2017-06-05 | cif/ Updating files of 1545778, 1545779 Original log message: Adding full bibliography for 1545778--1545779.cif. |
1545778.cif |
195671 | 2017-04-22 | cif/ Adding structures of 1545778 via cif-deposit CGI script. |
1545778.cif |
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