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Information card for entry 2228561
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| Coordinates | 2228561.cif |
|---|---|
| Structure factors | 2228561.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>tert</i>-Butyl 6-amino-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate |
|---|---|
| Formula | C13 H18 N2 O3 |
| Calculated formula | C13 H18 N2 O3 |
| SMILES | O1c2c(N(CC1)C(=O)OC(C)(C)C)cc(N)cc2 |
| Title of publication | <i>tert</i>-Butyl 6-amino-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate |
| Authors of publication | Gu, Xiao-Bo; Jiang, Meng-Jun; Cai, Gang-Ming; Zhou, Yao-Yuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3269 |
| a | 9.439 ± 0.004 Å |
| b | 7.941 ± 0.003 Å |
| c | 17.598 ± 0.007 Å |
| α | 90° |
| β | 97.235 ± 0.006° |
| γ | 90° |
| Cell volume | 1308.6 ± 0.9 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228561.cif 2228561.hkl |
| 181206 | 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 2/22/85. |
2228561.cif 2228561.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. |
2228561.cif 2228561.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228561.cif 2228561.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. | 2228561.cif 2228561.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228561.cif 2228561.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228561.cif 2228561.hkl |
| 5799 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228552, 2228553, 2228554, 2228555, 2228556, 2228557, 2228558, 2228559, 2228560, 2228561 via cif-deposit CGI script. |
2228561.cif |
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Users of the data should acknowledge the original authors of the
structural data.