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Information card for entry 2240549
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| Coordinates | 2240549.cif |
|---|---|
| Structure factors | 2240549.hkl |
| Original IUCr paper | HTML |
| Chemical name | (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate |
|---|---|
| Formula | C13 H12 Cl N O2 S2 |
| Calculated formula | C13 H12 Cl N O2 S2 |
| SMILES | Clc1ccc2c(oc(=O)cc2CSC(=S)N(C)C)c1 |
| Title of publication | Crystal structure of (7-chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate |
| Authors of publication | Kavitha, H. D.; Vinduvahini, M.; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | o263 - o264 |
| a | 9.7244 ± 0.0004 Å |
| b | 7.1157 ± 0.0003 Å |
| c | 20.0896 ± 0.0009 Å |
| α | 90° |
| β | 94.404 ± 0.003° |
| γ | 90° |
| Cell volume | 1386.01 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0973 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240549.cif 2240549.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240549.cif 2240549.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240549.cif 2240549.hkl |
| 135131 | 2015-04-08 | cif/ hkl/ Adding structures of 2240549 via cif-deposit CGI script. |
2240549.cif 2240549.hkl |
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Users of the data should acknowledge the original authors of the
structural data.