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Information card for entry 2231430
Preview
| Coordinates | 2231430.cif |
|---|---|
| Structure factors | 2231430.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)- 5,6,7,8-tetrahydroquinolin-2-yl]thiourea |
|---|---|
| Formula | C24 H23 N5 O S |
| Calculated formula | C24 H23 N5 O S |
| SMILES | N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1c1cccn1C)CCCC2C |
| Title of publication | 1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]thiourea |
| Authors of publication | Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2430 |
| a | 9.7072 ± 0.0004 Å |
| b | 10.4928 ± 0.0005 Å |
| c | 11.8828 ± 0.0005 Å |
| α | 82.245 ± 0.004° |
| β | 84.263 ± 0.003° |
| γ | 63.671 ± 0.004° |
| Cell volume | 1073.76 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231430.cif 2231430.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. |
2231430.cif 2231430.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231430.cif 2231430.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. | 2231430.cif 2231430.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231430.cif 2231430.hkl |
| 27555 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231430 via cif-deposit CGI script. |
2231430.cif |
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Users of the data should acknowledge the original authors of the
structural data.