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Information card for entry 2229662
Preview
| Coordinates | 2229662.cif |
|---|---|
| Structure factors | 2229662.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol methanol 0.25-solvate |
|---|---|
| Formula | C20.25 H23 Br2 N2 O2.25 |
| Calculated formula | C20.25 H23 Br2 N2 O2.25 |
| SMILES | O[C@@H]1CC[C@H](CC1)N1Cc2cc(Br)cc(c2N[C@H]1c1ccccc1O)Br.OC.O[C@H]1CC[C@@H](CC1)N1Cc2cc(Br)cc(c2N[C@@H]1c1ccccc1O)Br.OC |
| Title of publication | 2-[6,8-Dibromo-3-(4-hydroxycyclohexyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenol methanol 0.25-solvate |
| Authors of publication | Wang, Zhi-Gang; Wang, Rong; Zhi, Feng; Wang, Ming-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o808 - o809 |
| a | 11.733 ± 0.002 Å |
| b | 16.831 ± 0.003 Å |
| c | 21.721 ± 0.004 Å |
| α | 94.69 ± 0.03° |
| β | 96.88 ± 0.03° |
| γ | 99.44 ± 0.03° |
| Cell volume | 4178.3 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2294 |
| Residual factor for significantly intense reflections | 0.0871 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (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 2/22/96. |
2229662.cif 2229662.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. |
2229662.cif 2229662.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229662.cif 2229662.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. | 2229662.cif 2229662.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229662.cif 2229662.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229662.cif 2229662.hkl |
| 19128 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229662 via cif-deposit CGI script. |
2229662.cif |
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Users of the data should acknowledge the original authors of the
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