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Information card for entry 2236169
Preview
| Coordinates | 2236169.cif |
|---|---|
| Structure factors | 2236169.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde- <i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime |
|---|---|
| Formula | C16 H16 Br N5 O3 S |
| Calculated formula | C16 H16 Br N5 O3 S |
| SMILES | Brc1ccc(Oc2n(nc(c2C=NOCc2sc(OC)nn2)C)C)cc1 |
| Title of publication | 5-(4-Bromophenoxy)-1-methyl-3-methyl-1<i>H</i>-pyrazole-4-carbaldehyde-<i>O</i>-[(5-methoxy-1,3,4-thiadiazol-2-yl)-methyl]oxime |
| Authors of publication | Fan, Chong-Guang; Chen, Jian-Cun; Dai, Hong; Wei, Yun-Hua; Shi, Yu-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3122 |
| a | 9.732 ± 0.003 Å |
| b | 9.832 ± 0.002 Å |
| c | 11.166 ± 0.003 Å |
| α | 64.55 ± 0.02° |
| β | 69.62 ± 0.02° |
| γ | 75.33 ± 0.03° |
| Cell volume | 897.6 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0536 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
2236169.cif 2236169.hkl |
| 181283 | 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 2/23/61. |
2236169.cif 2236169.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. |
2236169.cif 2236169.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236169.cif 2236169.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. | 2236169.cif 2236169.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236169.cif 2236169.hkl |
| 69714 | 2012-12-21 | cif/ Adding structures of 2236169 via cif-deposit CGI script. |
2236169.cif |
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Users of the data should acknowledge the original authors of the
structural data.