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Information card for entry 2232163
Preview
| Coordinates | 2232163.cif |
|---|---|
| Structure factors | 2232163.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4-(2-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile ethanol monosolvate |
|---|---|
| Formula | C18 H19 Cl N2 O3 |
| Calculated formula | C18 H19 Cl N2 O3 |
| SMILES | Clc1ccccc1C1C(=C(N)OC2=C1C(=O)CCC2)C#N.OCC |
| Title of publication | 2-Amino-4-(2-chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile ethanol monosolvate |
| Authors of publication | Qiao, Yan; Kong, Lingqian; Chen, Guifang; Li, Shengli; Gao, Zhiqing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3099 |
| a | 8.761 ± 0.0008 Å |
| b | 9.6281 ± 0.0009 Å |
| c | 10.7951 ± 0.0011 Å |
| α | 76.878 ± 0.001° |
| β | 83.028 ± 0.002° |
| γ | 77.632 ± 0.001° |
| Cell volume | 863.69 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.145 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1967 |
| Weighted residual factors for all reflections included in the refinement | 0.2302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| 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. |
2232163.cif 2232163.hkl |
| 181243 | 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 2/23/21. |
2232163.cif 2232163.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. |
2232163.cif 2232163.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232163.cif 2232163.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. | 2232163.cif 2232163.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232163.cif 2232163.hkl |
| 30807 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232163 via cif-deposit CGI script. |
2232163.cif |
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Users of the data should acknowledge the original authors of the
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