Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237560
Preview
| Coordinates | 2237560.cif |
|---|---|
| Structure factors | 2237560.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1'<i>S</i>,4'<i>S</i>)-5-(2,5-Dimethylphenyl)-4'-methoxy-6-oxa-3-azaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexan]-4-one |
|---|---|
| Formula | C18 H23 N O3 |
| Calculated formula | C18 H23 N O3 |
| SMILES | O=C1NC2([C@H]3O[C@@]13c1c(ccc(c1)C)C)CCC(OC)CC2.O=C1NC2([C@@H]3O[C@]13c1c(ccc(c1)C)C)CCC(OC)CC2 |
| Title of publication | (1'<i>S</i>,4'<i>S</i>)-5-(2,5-Dimethylphenyl)-4'-methoxy-6-oxa-3-azaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexan]-4-one |
| Authors of publication | He, Xing-Rui; Xu, Bing-Rong; Cheng, Jing-Li; Zhao, Jin-Hao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o453 |
| a | 9.1932 ± 0.0004 Å |
| b | 9.8139 ± 0.0004 Å |
| c | 17.6979 ± 0.0007 Å |
| α | 90° |
| β | 91.198 ± 0.001° |
| γ | 90° |
| Cell volume | 1596.38 ± 0.11 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (current) | 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 2/23/75. |
2237560.cif 2237560.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237560.cif 2237560.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237560.cif 2237560.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237560.cif 2237560.hkl |
| 78861 | 2013-04-02 | cif/ Adding structures of 2237560 via cif-deposit CGI script. |
2237560.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.