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Information card for entry 2234193
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| Coordinates | 2234193.cif |
|---|---|
| Structure factors | 2234193.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline |
|---|---|
| Formula | C16 H13 N3 S |
| Calculated formula | C16 H13 N3 S |
| SMILES | s1c2ccccc2nc1N1N=C(CC1)c1ccccc1 |
| Title of publication | 1-(1,3-Benzothiazol-2-yl)-3-phenyl-2-pyrazoline |
| Authors of publication | Li, Dong-Feng; Zhu, Xiao-Fei; Guan, Shuang; Hou, Rui-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1248 |
| a | 16.946 ± 0.008 Å |
| b | 5.449 ± 0.003 Å |
| c | 17.306 ± 0.011 Å |
| α | 90° |
| β | 119.96 ± 0.02° |
| γ | 90° |
| Cell volume | 1384.5 ± 1.4 Å3 |
| Cell temperature | 288 ± 2 K |
| Ambient diffraction temperature | 288 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2234193.cif 2234193.hkl |
| 181263 | 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 2/23/41. |
2234193.cif 2234193.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. |
2234193.cif 2234193.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234193.cif 2234193.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. | 2234193.cif 2234193.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234193.cif 2234193.hkl |
| 55457 | 2012-05-05 | cif/ Adding structures of 2234193 via cif-deposit CGI script. |
2234193.cif |
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Users of the data should acknowledge the original authors of the
structural data.