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Information card for entry 2229905
Preview
| Coordinates | 2229905.cif |
|---|---|
| Structure factors | 2229905.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[2-(1<i>H</i>-1,3-benzodiazol-2-yl)ethyl]-1,3-oxazolidin-2-one |
|---|---|
| Formula | C12 H13 N3 O2 |
| Calculated formula | C12 H13 N3 O2 |
| SMILES | c12ccccc1nc(CCN1C(=O)OCC1)[nH]2 |
| Title of publication | 3-[2-(1<i>H</i>-1,3-Benzodiazol-2-yl)ethyl]-1,3-oxazolidin-2-one |
| Authors of publication | Brancatelli, Giovanna; Nicoló, Francesco; De Grazia, Sara; Monforte, Anna Maria; Chimirri, Alba |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1083 |
| a | 6.094 ± 0.0002 Å |
| b | 18.157 ± 0.0006 Å |
| c | 10.074 ± 0.0003 Å |
| α | 90° |
| β | 90.696 ± 0.001° |
| γ | 90° |
| Cell volume | 1114.59 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229905.cif 2229905.hkl |
| 201978 | 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. |
2229905.cif 2229905.hkl |
| 181220 | 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 2/22/99. |
2229905.cif 2229905.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. |
2229905.cif 2229905.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229905.cif 2229905.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. | 2229905.cif 2229905.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229905.cif 2229905.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229905.cif 2229905.hkl |
| 19951 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229905 via cif-deposit CGI script. |
2229905.cif |
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Users of the data should acknowledge the original authors of the
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