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Information card for entry 2239918
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| Coordinates | 2239918.cif |
|---|---|
| Structure factors | 2239918.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (3,5-Dibromo-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone |
|---|---|
| Formula | C21 H12 Br2 N2 O3 |
| Calculated formula | C21 H12 Br2 N2 O3 |
| SMILES | Brc1cc(Br)c(O)c(c1)C(=O)c1cn(nc1)C(=O)c1cccc2ccccc12 |
| Title of publication | Crystal structure of (3,5-dibromo-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone |
| Authors of publication | Ishikawa, Yoshinobu; Motohashi, Yuya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o1033 |
| a | 7.39 ± 0.005 Å |
| b | 8.919 ± 0.004 Å |
| c | 14.955 ± 0.009 Å |
| α | 74.61 ± 0.04° |
| β | 76.71 ± 0.05° |
| γ | 71.03 ± 0.04° |
| Cell volume | 887.5 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.2041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239918.cif 2239918.hkl |
| 181318 | 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 2/23/99. |
2239918.cif 2239918.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. |
2239918.cif 2239918.hkl |
| 122286 | 2014-08-21 | cif/ hkl/ Adding structures of 2239918 via cif-deposit CGI script. |
2239918.cif 2239918.hkl |
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Users of the data should acknowledge the original authors of the
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