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Information card for entry 2234285
Preview
| Coordinates | 2234285.cif |
|---|---|
| Structure factors | 2234285.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4- yl)iminomethyl]-2-methoxyphenyl 4-bromobenzenesulfonate |
|---|---|
| Formula | C25 H22 Br N3 O5 S |
| Calculated formula | C25 H22 Br N3 O5 S |
| SMILES | Brc1ccc(S(=O)(=O)Oc2c(OC)cc(cc2)/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc1 |
| Title of publication | (<i>E</i>)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)iminomethyl]-2-methoxyphenyl 4-bromobenzenesulfonate |
| Authors of publication | Duan, Zhong-Yu; Ma, Guo-Li; Yang, Li-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1039 |
| a | 7.271 ± 0.002 Å |
| b | 12.654 ± 0.004 Å |
| c | 13.645 ± 0.005 Å |
| α | 88.252 ± 0.015° |
| β | 85.695 ± 0.014° |
| γ | 73.623 ± 0.012° |
| Cell volume | 1201 ± 0.7 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| 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. |
2234285.cif 2234285.hkl |
| 181264 | 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 2/23/42. |
2234285.cif 2234285.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. |
2234285.cif 2234285.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234285.cif 2234285.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. | 2234285.cif 2234285.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234285.cif 2234285.hkl |
| 55552 | 2012-05-05 | cif/ Adding structures of 2234285 via cif-deposit CGI script. |
2234285.cif |
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Users of the data should acknowledge the original authors of the
structural data.