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Information card for entry 2235317
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| Coordinates | 2235317.cif |
|---|---|
| Structure factors | 2235317.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>- chromene-3-carbonitrile propan-2-one monosolvate |
|---|---|
| Formula | C21 H23 Cl N2 O3 |
| Calculated formula | C21 H23 Cl N2 O3 |
| SMILES | Clc1ccc(cc1)C1C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C#N.O=C(C)C |
| Title of publication | 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile propan-2-one monosolvate |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1965 - o1966 |
| a | 8.1707 ± 0.0002 Å |
| b | 9.4386 ± 0.0002 Å |
| c | 13.5192 ± 0.0004 Å |
| α | 84.446 ± 0.001° |
| β | 82.546 ± 0.002° |
| γ | 78.625 ± 0.001° |
| Cell volume | 1010.76 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
2235317.cif 2235317.hkl |
| 181275 | 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 2/23/53. |
2235317.cif 2235317.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. |
2235317.cif 2235317.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235317.cif 2235317.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. | 2235317.cif 2235317.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235317.cif 2235317.hkl |
| 62003 | 2012-07-05 | cif/ Adding structures of 2235317 via cif-deposit CGI script. |
2235317.cif |
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Users of the data should acknowledge the original authors of the
structural data.