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Information card for entry 2238230
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| Coordinates | 2238230.cif |
|---|---|
| Structure factors | 2238230.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one |
|---|---|
| Formula | C12 H11 Cl3 N2 O2 |
| Calculated formula | C12 H11 Cl3 N2 O2 |
| SMILES | O=c1n(c(nc2c1cccc2)CC(C(Cl)(Cl)Cl)O)C |
| Title of publication | 3-Methyl-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4(3<i>H</i>)-one |
| Authors of publication | Utayeva, Fotima Rabbimovna; Okmanov, Rasul Yangiberdievich; Mukarramov, Nuridin Isomidinovich; Shakhidoyatov, Khusnutdin Muhitovich; Tashkhodjaev, Bakhodir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1094 |
| a | 9.344 ± 0.0019 Å |
| b | 11.352 ± 0.002 Å |
| c | 25.719 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2728.1 ± 0.9 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238230.cif 2238230.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. |
2238230.cif 2238230.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238230.cif 2238230.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238230.cif 2238230.hkl |
| 87485 | 2013-08-27 | cif/ Adding structures of 2238230 via cif-deposit CGI script. |
2238230.cif |
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Users of the data should acknowledge the original authors of the
structural data.