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Information card for entry 2239655
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| Coordinates | 2239655.cif |
|---|---|
| Structure factors | 2239655.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-1-one |
|---|---|
| Formula | C21 H23 Cl N2 O |
| Calculated formula | C21 H23 Cl N2 O |
| SMILES | Clc1ccc(C2=NN(C(C2)c2ccc(cc2)C(C)C)C(=O)CC)cc1 |
| Title of publication | 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}propan-1-one |
| Authors of publication | Narayana, B.; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o763 - o764 |
| a | 6.6042 ± 0.0003 Å |
| b | 10.1188 ± 0.0009 Å |
| c | 14.4806 ± 0.0012 Å |
| α | 98.444 ± 0.007° |
| β | 90.65 ± 0.006° |
| γ | 106.542 ± 0.006° |
| Cell volume | 916.14 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239655.cif 2239655.hkl |
| 181315 | 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 2/23/96. |
2239655.cif 2239655.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. |
2239655.cif 2239655.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239655.cif 2239655.hkl |
| 116405 | 2014-06-11 | cif/ hkl/ Adding structures of 2239655 via cif-deposit CGI script. |
2239655.cif 2239655.hkl |
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Users of the data should acknowledge the original authors of the
structural data.