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Information card for entry 2234764
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| Coordinates | 2234764.cif |
|---|---|
| Structure factors | 2234764.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea |
|---|---|
| Formula | C13 H19 N3 O S |
| Calculated formula | C13 H19 N3 O S |
| SMILES | S=C(NC)N/N=C(C)/CCc1ccc(OC)cc1 |
| Title of publication | 1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea |
| Authors of publication | Tan, Ming-Yueh; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1461 - o1462 |
| a | 9.6344 ± 0.0004 Å |
| b | 11.1759 ± 0.0006 Å |
| c | 13.4619 ± 0.0008 Å |
| α | 80.324 ± 0.005° |
| β | 87.103 ± 0.004° |
| γ | 76.36 ± 0.004° |
| Cell volume | 1388.48 ± 0.13 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234764.cif 2234764.hkl |
| 181269 | 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 2/23/47. |
2234764.cif 2234764.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. |
2234764.cif 2234764.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234764.cif 2234764.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. | 2234764.cif 2234764.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234764.cif 2234764.hkl |
| 60264 | 2012-06-14 | cif/ Adding structures of 2234764 via cif-deposit CGI script. |
2234764.cif |
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Users of the data should acknowledge the original authors of the
structural data.