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Information card for entry 1508493
Preview
| Coordinates | 1508493.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C15 H13 Cl N2 O S |
|---|---|
| Calculated formula | C15 H13 Cl N2 O S |
| SMILES | N1C(=O)CN=C(c2c(Cl)cccc2)c2cc(CC)sc12 |
| Title of publication | Temperature-Dependent Ordering of the Methyl Group in the Crystal Structure of 5-(2-Chlorophenyl)-7-ethyl-1H-thieno [2,3-E][1,4]diazepin-2(3H)-one |
| Authors of publication | Dutkiewicz, Grzegorz; Kubicki, Maciej; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, Andagar R. |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 1347 - 1356 |
| a | 15.6941 ± 0.0006 Å |
| b | 10.7909 ± 0.0004 Å |
| c | 8.6586 ± 0.0003 Å |
| α | 90° |
| β | 102.184 ± 0.004° |
| γ | 90° |
| Cell volume | 1433.33 ± 0.09 Å3 |
| Cell temperature | 125 ± 1 K |
| Ambient diffraction temperature | 125 ± 1 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 | 0.0428 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508493.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508493.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508493.cif |
| 69358 | 2012-12-12 | cif/ Adding structures of 1508493 via cif-deposit CGI script. |
1508493.cif |
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Users of the data should acknowledge the original authors of the
structural data.