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Information card for entry 2227938
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| Coordinates | 2227938.cif |
|---|---|
| Structure factors | 2227938.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Oxo-3,4-dihydro-2<i>H</i>-1,3-benzoxazin-4-yl)urea monohydrate |
|---|---|
| Formula | C9 H11 N3 O4 |
| Calculated formula | C9 H11 N3 O4 |
| SMILES | O1C(=O)NC(NC(=O)N)c2ccccc12.O |
| Title of publication | 1-(2-Oxo-3,4-dihydro-2<i>H</i>-1,3-benzoxazin-4-yl)urea monohydrate |
| Authors of publication | Kurbanova, Malahat M.; Novruzova, Aysel B.; Gurbanov, Atash V.; Ismaylova, Sheyda R.; Maharramov, Abel M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2348 |
| a | 5.3393 ± 0.001 Å |
| b | 8.5465 ± 0.0016 Å |
| c | 21.846 ± 0.004 Å |
| α | 90° |
| β | 95.472 ± 0.004° |
| γ | 90° |
| Cell volume | 992.3 ± 0.3 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (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 2/22/79. |
2227938.cif 2227938.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. |
2227938.cif 2227938.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227938.cif 2227938.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. | 2227938.cif 2227938.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227938.cif 2227938.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227938.cif 2227938.hkl |
| 4975 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227938 via cif-deposit CGI script. |
2227938.cif |
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Users of the data should acknowledge the original authors of the
structural data.