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Information card for entry 2228569
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| Coordinates | 2228569.cif |
|---|---|
| Structure factors | 2228569.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone |
|---|---|
| Formula | C18 H18 N2 O2 |
| Calculated formula | C18 H18 N2 O2 |
| SMILES | O(C)c1ccc(C2N(N=C(C2)c2ccccc2)C(=O)C)cc1 |
| Title of publication | 1-[5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone |
| Authors of publication | Abbas, Asghar; Hussain, Safdar; Hafeez, Noureen; Lo, Kong Mun; Hasan, Aurangzeb |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3174 |
| a | 6.2762 ± 0.0009 Å |
| b | 7.2081 ± 0.0009 Å |
| c | 18.57 ± 0.002 Å |
| α | 85.939 ± 0.009° |
| β | 85.384 ± 0.009° |
| γ | 64.709 ± 0.008° |
| Cell volume | 756.49 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.1643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228569.cif 2228569.hkl |
| 181206 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228569.cif 2228569.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228569.cif 2228569.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228569.cif 2228569.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. | 2228569.cif 2228569.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228569.cif 2228569.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228569.cif 2228569.hkl |
| 5800 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228562, 2228563, 2228564, 2228565, 2228566, 2228567, 2228568, 2228569, 2228570, 2228571 via cif-deposit CGI script. |
2228569.cif |
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Users of the data should acknowledge the original authors of the
structural data.