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Information card for entry 2233987
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| Coordinates | 2233987.cif |
|---|---|
| Structure factors | 2233987.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro- 4<i>H</i>-chromen-2-aminium methanolate |
|---|---|
| Formula | C24 H23 Cl N2 O4 |
| Calculated formula | C24 H23 Cl N2 O4 |
| SMILES | c1(ccc(cc1)Cl)[C@H]1C(=C([NH3+])OC2=C1C(=O)C[C@H](C2)c1ccc(cc1)OC)C#N.C[O-].c1(ccc(cc1)Cl)[C@@H]1C(=C([NH3+])OC2=C1C(=O)C[C@@H](C2)c1ccc(cc1)OC)C#N.C[O-] |
| Title of publication | 4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-aminium methanolate |
| Authors of publication | Sun, Rong; Wang, Ke; Wu, Dong-Dong; Huang, Wei; Ou, Yang-Bing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o824 |
| a | 8.4408 ± 0.0012 Å |
| b | 26.844 ± 0.004 Å |
| c | 10.4615 ± 0.0013 Å |
| α | 90° |
| β | 100.398 ± 0.003° |
| γ | 90° |
| Cell volume | 2331.5 ± 0.6 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181261 (current) | 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 2/23/39. |
2233987.cif 2233987.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. |
2233987.cif 2233987.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233987.cif 2233987.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. | 2233987.cif 2233987.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233987.cif 2233987.hkl |
| 51245 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233987 via cif-deposit CGI script. |
2233987.cif |
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Users of the data should acknowledge the original authors of the
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