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Information card for entry 2236277
Preview
| Coordinates | 2236277.cif |
|---|---|
| Structure factors | 2236277.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (3-oxo-3<i>H</i>-benzo[<i>f</i>]chromen-1-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate |
|---|---|
| Formula | C17 H15 N O2 S2 |
| Calculated formula | C17 H15 N O2 S2 |
| SMILES | S(Cc1c2c3ccccc3ccc2oc(=O)c1)C(=S)N(C)C |
| Title of publication | (3-Oxo-3<i>H</i>-benzo[<i>f</i>]chromen-1-yl)methyl <i>N</i>,<i>N</i>-dimethylcarbamodithioate |
| Authors of publication | Mahabaleshwaraiah, N. M.; Ravi, H. R.; Vinduvahini, M.; Sreepad, H. R.; Kotresh, O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3001 |
| a | 14.1575 ± 0.0002 Å |
| b | 6.9399 ± 0.0001 Å |
| c | 15.975 ± 0.0002 Å |
| α | 90° |
| β | 101.591 ± 0.001° |
| γ | 90° |
| Cell volume | 1537.56 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236277.cif 2236277.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236277.cif 2236277.hkl |
| 181284 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62. |
2236277.cif 2236277.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236277.cif 2236277.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236277.cif 2236277.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236277.cif 2236277.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236277.cif 2236277.hkl |
| 69846 | 2012-12-21 | cif/ Adding structures of 2236277 via cif-deposit CGI script. |
2236277.cif |
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Users of the data should acknowledge the original authors of the
structural data.