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Information card for entry 2229927
Preview
| Coordinates | 2229927.cif |
|---|---|
| Structure factors | 2229927.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3<i>R</i>,4<i>S</i>)-3,4-Isopropylidenedioxy-3,4-dihydro-2<i>H</i>-pyrrole 1-oxide |
|---|---|
| Formula | C7 H11 N O3 |
| Calculated formula | C7 H11 N O3 |
| SMILES | O=N1=C[C@@H]2[C@H](C1)OC(O2)(C)C |
| Title of publication | (3<i>R</i>,4<i>S</i>)-3,4-Isopropylidenedioxy-3,4-dihydro-2<i>H</i>-pyrrole 1-oxide |
| Authors of publication | Flores, Mari Fe; Garcia, Pilar; M. Garrido, Narciso; Sanz, Francisca; Diez, David |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1116 - o1117 |
| a | 11.335 ± 0.002 Å |
| b | 5.4467 ± 0.0011 Å |
| c | 26.508 ± 0.005 Å |
| α | 90° |
| β | 101.4 ± 0.03° |
| γ | 90° |
| Cell volume | 1604.3 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2229927.cif 2229927.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. |
2229927.cif 2229927.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. |
2229927.cif 2229927.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229927.cif 2229927.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. | 2229927.cif 2229927.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229927.cif 2229927.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229927.cif 2229927.hkl |
| 19978 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229927 via cif-deposit CGI script. |
2229927.cif |
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Users of the data should acknowledge the original authors of the
structural data.