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Information card for entry 2239979
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| Coordinates | 2239979.cif |
|---|---|
| Structure factors | 2239979.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4,4-Dibutyl-2-phenyl-3,4-dihydroquinazoline |
|---|---|
| Formula | C22 H28 N2 |
| Calculated formula | C22 H28 N2 |
| SMILES | C1(c2c(cccc2)N=C(c2ccccc2)N1)(CCCC)CCCC |
| Title of publication | Crystal structure of 4,4-dibutyl-2-phenyl-3,4-dihydroquinazoline |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1100 |
| a | 19.2953 ± 0.0008 Å |
| b | 9.9889 ± 0.0003 Å |
| c | 9.6341 ± 0.0004 Å |
| α | 90° |
| β | 96.667 ± 0.004° |
| γ | 90° |
| Cell volume | 1844.31 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239979.cif 2239979.hkl |
| 181318 | 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 2/23/99. |
2239979.cif 2239979.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. |
2239979.cif 2239979.hkl |
| 123686 | 2014-09-11 | cif/ hkl/ Adding structures of 2239979 via cif-deposit CGI script. |
2239979.cif 2239979.hkl |
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Users of the data should acknowledge the original authors of the
structural data.