Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236049
Preview
| Coordinates | 2236049.cif |
|---|---|
| Structure factors | 2236049.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide |
|---|---|
| Formula | C4 H8 Br N O2 |
| Calculated formula | C4 H8 Br N O2 |
| SMILES | [Br-].C1(=O)[C@H](CCO1)[NH3+] |
| Title of publication | (<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide |
| Authors of publication | Sandifer, Jace D.; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2539 |
| a | 6.1425 ± 0.0001 Å |
| b | 9.4196 ± 0.0002 Å |
| c | 11.0394 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 638.74 ± 0.02 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for all reflections included in the refinement | 0.0485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236049.cif 2236049.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236049.cif 2236049.hkl |
| 181282 | 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 2/23/60. |
2236049.cif 2236049.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. |
2236049.cif 2236049.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236049.cif 2236049.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. | 2236049.cif 2236049.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236049.cif 2236049.hkl |
| 66138 | 2012-09-06 | cif/ Adding structures of 2236049 via cif-deposit CGI script. |
2236049.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.