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Information card for entry 2227834
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| Coordinates | 2227834.cif |
|---|---|
| Structure factors | 2227834.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-amino-5-cyano-2,4-bis(4-methylphenyl)-4<i>H</i>-pyran-3-carboxylate |
|---|---|
| Formula | C23 H22 N2 O3 |
| Calculated formula | C23 H22 N2 O3 |
| SMILES | CCOC(=O)C1=C(OC(=C(C1c1ccc(cc1)C)C#N)N)c1ccc(cc1)C |
| Title of publication | Ethyl 6-amino-5-cyano-2,4-bis(4-methylphenyl)-4<i>H</i>-pyran-3-carboxylate |
| Authors of publication | Kannan, M.; Kumaravel, Kandhasamy; Vasuki, Gnanasambandam; Krishna, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2536 |
| a | 8.3485 ± 0.0002 Å |
| b | 11.4057 ± 0.0003 Å |
| c | 11.6689 ± 0.0003 Å |
| α | 72.902 ± 0.002° |
| β | 72.69 ± 0.002° |
| γ | 89.182 ± 0.002° |
| Cell volume | 1010.64 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1804 |
| Weighted residual factors for all reflections included in the refinement | 0.1915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/78. |
2227834.cif 2227834.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227834.cif 2227834.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227834.cif 2227834.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. | 2227834.cif 2227834.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227834.cif 2227834.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227834.cif 2227834.hkl |
| 4871 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227834 via cif-deposit CGI script. |
2227834.cif |
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Users of the data should acknowledge the original authors of the
structural data.