Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227706
Preview
| Coordinates | 2227706.cif |
|---|---|
| Structure factors | 2227706.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>tert</i>-Butyl 6-acetamido-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate |
|---|---|
| Formula | C15 H20 N2 O4 |
| Calculated formula | C15 H20 N2 O4 |
| SMILES | O1CCN(c2c1ccc(NC(=O)C)c2)C(=O)OC(C)(C)C |
| Title of publication | <i>tert</i>-Butyl 6-acetamido-3,4-dihydro-2<i>H</i>-1,4-benzoxazine-4-carboxylate |
| Authors of publication | Gu, Xiao-Bo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2600 |
| a | 9.675 ± 0.002 Å |
| b | 13.137 ± 0.003 Å |
| c | 23.128 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2939.6 ± 1.1 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| 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. |
2227706.cif 2227706.hkl |
| 181198 | 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 2/22/77. |
2227706.cif 2227706.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. |
2227706.cif 2227706.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227706.cif 2227706.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. | 2227706.cif 2227706.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227706.cif 2227706.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227706.cif 2227706.hkl |
| 4743 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227706 via cif-deposit CGI script. |
2227706.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.