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Information card for entry 2234038
Preview
| Coordinates | 2234038.cif |
|---|---|
| Structure factors | 2234038.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromene-3-carbonitrile hemihydrate |
|---|---|
| Formula | C18 H18 Cl N2 O2.5 |
| Calculated formula | C18 H18 Cl N2 O2.5 |
| SMILES | c1(ccccc1C1C(=C(N)OC2=C1C(=O)CC(C2)(C)C)C#N)Cl.O |
| Title of publication | 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile hemihydrate |
| Authors of publication | Hu, Xiao-Lei; Wang, Zhong-Xia; Wang, Fang-Ming; Han, Guang-Fan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o823 |
| a | 31.431 ± 0.006 Å |
| b | 9.323 ± 0.0019 Å |
| c | 25.079 ± 0.005 Å |
| α | 90° |
| β | 111.24 ± 0.03° |
| γ | 90° |
| Cell volume | 6850 ± 3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0938 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| 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. |
2234038.cif 2234038.hkl |
| 181262 | 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 2/23/40. |
2234038.cif 2234038.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. |
2234038.cif 2234038.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234038.cif 2234038.hkl |
| 111486 | 2014-04-23 | Fixing formula and Z value |
2234038.cif 2234038.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. | 2234038.cif 2234038.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234038.cif 2234038.hkl |
| 51304 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234038 via cif-deposit CGI script. |
2234038.cif |
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Users of the data should acknowledge the original authors of the
structural data.