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Information card for entry 2239532
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| Coordinates | 2239532.cif |
|---|---|
| Structure factors | 2239532.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-(4-nitrophenyl)acetamide |
|---|---|
| Formula | C19 H18 N4 O4 |
| Calculated formula | C19 H18 N4 O4 |
| SMILES | O=C(Nc1c(n(n(c1=O)c1ccccc1)C)C)Cc1ccc(N(=O)=O)cc1 |
| Title of publication | <i>N</i>-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-(4-nitrophenyl)acetamide |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, H. S.; Narayana, B.; Byrappa, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o636 - o637 |
| a | 6.7023 ± 0.0006 Å |
| b | 8.6335 ± 0.0008 Å |
| c | 15.872 ± 0.0013 Å |
| α | 76.305 ± 0.007° |
| β | 84.399 ± 0.007° |
| γ | 77.252 ± 0.007° |
| Cell volume | 869.32 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239532.cif 2239532.hkl |
| 181314 | 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 2/23/95. |
2239532.cif 2239532.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. |
2239532.cif 2239532.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239532.cif 2239532.hkl |
| 113300 | 2014-05-10 | cif/ hkl/ Adding structures of 2239532 via cif-deposit CGI script. |
2239532.cif 2239532.hkl |
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Users of the data should acknowledge the original authors of the
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