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Information card for entry 1542465
Preview
| Coordinates | 1542465.cif |
|---|---|
| Structure factors | 1542465.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one |
|---|---|
| Formula | C18 H17 Cl N2 O |
| Calculated formula | C18 H17 Cl N2 O |
| SMILES | Clc1ccccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)C |
| Title of publication | 1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one |
| Authors of publication | Adam, Farook; Ameram, Nadiah; Samshuddin, Seranthimata; Brighten Antony, Moonnanjilikkal; Ali Khan, Musthakeem |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152460 |
| a | 11.0767 ± 0.0012 Å |
| b | 12.067 ± 0.0013 Å |
| c | 12.16 ± 0.0013 Å |
| α | 90.825 ± 0.002° |
| β | 102.561 ± 0.0019° |
| γ | 95.142 ± 0.002° |
| Cell volume | 1579.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542465.cif 1542465.hkl |
| 177513 | 2016-03-04 | cif/ Updating files of 1542465 Original log message: Adding full bibliography for 1542465.cif. |
1542465.cif 1542465.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542465.cif 1542465.hkl |
| 176521 | 2016-02-17 | cif/ hkl/ Adding structures of 1542465 via cif-deposit CGI script. |
1542465.cif 1542465.hkl |
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