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Information card for entry 2020282
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| Coordinates | 2020282.cif |
|---|---|
| Structure factors | 2020282.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5-Chloro-2-hydroxyphenyl)(3-methylisoxazolo[5,4-<i>b</i>]pyridin-5-yl)methanone |
|---|---|
| Formula | C14 H9 Cl N2 O3 |
| Calculated formula | C14 H9 Cl N2 O3 |
| SMILES | c1(ccc(cc1C(=O)c1cnc2c(c1)c(C)no2)Cl)O |
| Title of publication | Crystal structure of (5-chloro-2-hydroxyphenyl)(3-methylisoxazolo[5,4-b]pyridin-5-yl)methanone |
| Authors of publication | Raja, Rajamani; Poomathi, Nataraj; Perumal, Paramasivam T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o875 |
| a | 11.0317 ± 0.001 Å |
| b | 11.8701 ± 0.001 Å |
| c | 11.122 ± 0.0009 Å |
| α | 90° |
| β | 118.675 ± 0.002° |
| γ | 90° |
| Cell volume | 1277.78 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020282.cif 2020282.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020282.cif 2020282.hkl |
| 169827 | 2015-10-29 | cif/ hkl/ Adding structures of 2020282 via cif-deposit CGI script. |
2020282.cif 2020282.hkl |
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Users of the data should acknowledge the original authors of the
structural data.