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Information card for entry 2226683
Preview
| Coordinates | 2226683.cif |
|---|---|
| Structure factors | 2226683.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Aminoethyl)-2-[4-(trifluoromethoxy)anilino]quinazolin-4(3<i>H</i>)-one |
|---|---|
| Formula | C17 H15 F3 N4 O2 |
| Calculated formula | C17 H15 F3 N4 O2 |
| SMILES | NCCn1c(Nc2ccc(cc2)OC(F)(F)F)nc2c(c1=O)cccc2 |
| Title of publication | 3-(2-Aminoethyl)-2-[4-(trifluoromethoxy)anilino]quinazolin-4(3<i>H</i>)-one |
| Authors of publication | Cai, Zhao-Hui; Chen, Xiao-Bao; Yang, Xu-Hong; Wang, Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1854 - o1855 |
| a | 11.9675 ± 0.0013 Å |
| b | 12.9579 ± 0.0013 Å |
| c | 21.28 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3300 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1558 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (current) | 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 2/22/66. |
2226683.cif 2226683.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. |
2226683.cif 2226683.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226683.cif 2226683.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. | 2226683.cif 2226683.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226683.cif 2226683.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226683.cif 2226683.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226683.cif |
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Users of the data should acknowledge the original authors of the
structural data.