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Information card for entry 2232381
Preview
| Coordinates | 2232381.cif |
|---|---|
| Structure factors | 2232381.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>'-{7-Methoxyspiro[chromeno[4,3-<i>d</i>]thiazole- 4,1'-cyclohexan]-2-yl}-<i>N</i>,<i>N</i>-dimethylacetimidamide |
|---|---|
| Formula | C20 H25 N3 O2 S |
| Calculated formula | C20 H25 N3 O2 S |
| SMILES | n1c(sc2C3(Oc4cc(ccc4c12)OC)CCCCC3)/N=C(\C)N(C)C |
| Title of publication | (<i>E</i>)-<i>N</i>'-{7-Methoxyspiro[chromeno[4,3-<i>d</i>]thiazole-4,1'-cyclohexan]-2-yl}-<i>N</i>,<i>N</i>-dimethylacetimidamide |
| Authors of publication | Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni; Vyas, Poorvesh M.; Joshi, Mihir J.; Menpara, Kalpesh M.; Ladva, Kartik D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2855 - o2856 |
| a | 9.251 ± 0.0002 Å |
| b | 20.0273 ± 0.0004 Å |
| c | 10.7301 ± 0.0002 Å |
| α | 90° |
| β | 90.84 ± 0.002° |
| γ | 90° |
| Cell volume | 1987.78 ± 0.07 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2232381.cif 2232381.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. |
2232381.cif 2232381.hkl |
| 181245 | 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 2/23/23. |
2232381.cif 2232381.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. |
2232381.cif 2232381.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232381.cif 2232381.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. | 2232381.cif 2232381.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232381.cif 2232381.hkl |
| 31038 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232381 via cif-deposit CGI script. |
2232381.cif |
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Users of the data should acknowledge the original authors of the
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