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Information card for entry 4036502
Preview
Coordinates | 4036502.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H8 Cl N3 O |
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Calculated formula | C13 H8 Cl N3 O |
SMILES | Clc1ccc(/N=N/c2onc3ccccc23)cc1 |
Title of publication | Substrate Controlled Synthesis of Benzisoxazole and Benzisothiazole Derivatives via PhI(OAc)2-Mediated Oxidation Followed by Intramolecular Oxidative O-N/S-N Bond Formation. |
Authors of publication | Anand, Devireddy; Patel, Om P. S.; Maurya, Rahul K.; Kant, Ruchir; Yadav, Prem P. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 24 |
Pages of publication | 12410 - 12419 |
a | 14.805 ± 0.011 Å |
b | 6.314 ± 0.004 Å |
c | 25.22 ± 0.02 Å |
α | 90° |
β | 98.032 ± 0.011° |
γ | 90° |
Cell volume | 2334 ± 3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1676 |
Residual factor for significantly intense reflections | 0.0873 |
Weighted residual factors for significantly intense reflections | 0.1863 |
Weighted residual factors for all reflections included in the refinement | 0.2369 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.728 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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234782 (current) | 2019-11-23 | cif/ Adding structures of 4036502 via cif-deposit CGI script. |
4036502.cif |
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