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Information card for entry 2237316
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| Coordinates | 2237316.cif |
|---|---|
| Structure factors | 2237316.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Benzoyl-4-(4-fluorophenyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one |
|---|---|
| Formula | C17 H13 F N2 O2 |
| Calculated formula | C17 H13 F N2 O2 |
| SMILES | O=C(C1=CNC(=O)NC1c1ccc(F)cc1)c1ccccc1 |
| Title of publication | 5-Benzoyl-4-(4-fluorophenyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Patil, D. R.; Deshmukh, Madhukar B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o196 |
| a | 12.7911 ± 0.0005 Å |
| b | 8.1862 ± 0.0003 Å |
| c | 13.7325 ± 0.0005 Å |
| α | 90° |
| β | 98.85 ± 0.004° |
| γ | 90° |
| Cell volume | 1420.82 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (current) | 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 2/23/73. |
2237316.cif 2237316.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. |
2237316.cif 2237316.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. | 2237316.cif 2237316.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237316.cif 2237316.hkl |
| 75323 | 2013-03-09 | cif/ Adding structures of 2237316 via cif-deposit CGI script. |
2237316.cif |
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Users of the data should acknowledge the original authors of the
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