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Information card for entry 2231086
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| Coordinates | 2231086.cif |
|---|---|
| Structure factors | 2231086.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol- 1-yl)butan-1-ol hemihydrate |
|---|---|
| Formula | C21 H22 N5 O2.5 |
| Calculated formula | C21 H22 N5 O2.5 |
| Title of publication | 4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol-1-yl)butan-1-ol hemihydrate |
| Authors of publication | Ouahrouch, Abdelaaziz; Lazrek, Hassan B.; Taourirte, Moha; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2029 - o2030 |
| a | 11.359 ± 0.004 Å |
| b | 7.694 ± 0.003 Å |
| c | 22.817 ± 0.007 Å |
| α | 90° |
| β | 101.111 ± 0.016° |
| γ | 90° |
| Cell volume | 1956.7 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231086.cif 2231086.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2231086.cif 2231086.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231086.cif 2231086.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. | 2231086.cif 2231086.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231086.cif 2231086.hkl |
| 26984 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231086 via cif-deposit CGI script. |
2231086.cif |
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Users of the data should acknowledge the original authors of the
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