Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228917
Preview
| Coordinates | 2228917.cif |
|---|---|
| Structure factors | 2228917.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Furan-2-yl)-5-(2-nitrobenzyl)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one |
|---|---|
| Formula | C20 H16 N2 O4 S |
| Calculated formula | C20 H16 N2 O4 S |
| SMILES | S1C(c2occc2)CC(=O)N(c2c1cccc2)Cc1c(N(=O)=O)cccc1 |
| Title of publication | 2-(Furan-2-yl)-5-(2-nitrobenzyl)-2,3-dihydro-1,5-benzothiazepin-4(5<i>H</i>)-one |
| Authors of publication | Huang, Zhao-Hui; Chu, Yong; Ye, De-Yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o168 |
| a | 11.061 ± 0.003 Å |
| b | 8.538 ± 0.003 Å |
| c | 19.34 ± 0.006 Å |
| α | 90° |
| β | 105.535 ± 0.004° |
| γ | 90° |
| Cell volume | 1759.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (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 2/22/89. |
2228917.cif 2228917.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. |
2228917.cif 2228917.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228917.cif 2228917.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. | 2228917.cif 2228917.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228917.cif 2228917.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228917.cif 2228917.hkl |
| 10173 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228917 via cif-deposit CGI script. |
2228917.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.