Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235949
Preview
| Coordinates | 2235949.cif |
|---|---|
| Structure factors | 2235949.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 7'-(6-benzyloxy-2,2-dimethyltetrahydrofuro[3,2-<i>d</i>][1,3]dioxol- 5-yl)-2-oxo-5',6',7',7a'-tetrahydro-1'<i>H</i>,2<i>H</i>-spiro[acenaphthylene- 1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-6'-carboxylate |
|---|---|
| Formula | C34 H35 N O7 S |
| Calculated formula | C34 H35 N O7 S |
| SMILES | CCOC(=O)[C@@H]1[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]2OCc2ccccc2)OC(O3)(C)C)[C@H]2N([C@@]31c1cccc4c1c(C3=O)ccc4)CSC2 |
| Title of publication | Ethyl 7'-(6-benzyloxy-2,2-dimethyltetrahydrofuro[3,2-<i>d</i>][1,3]dioxol-5-yl)-2-oxo-5',6',7',7a'-tetrahydro-1'<i>H</i>,2<i>H</i>-spiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole]-6'-carboxylate |
| Authors of publication | Jagadeesan, G.; Sethusankar, K.; Prasanna, R.; Raghunathan, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2505 - o2506 |
| a | 8.588 ± 0.005 Å |
| b | 20.446 ± 0.005 Å |
| c | 8.851 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 93.282 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1551.6 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2235949.cif 2235949.hkl |
| 181281 | 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 2/23/59. |
2235949.cif 2235949.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. |
2235949.cif 2235949.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235949.cif 2235949.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. | 2235949.cif 2235949.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235949.cif 2235949.hkl |
| 66032 | 2012-09-06 | cif/ Adding structures of 2235949 via cif-deposit CGI script. |
2235949.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.