Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518396
Preview
| Coordinates | 1518396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | trans-3a |
|---|---|
| Chemical name | racemic 4'-ethyl 5'-methyl(3R,4'S,5'S)-1-acetyl-5-fluoro-2'-(4-methyoxyphenyl)- 2-oxo-4'5'-dihydrospiro[indoline-3,3'-pyrrole]-4'5'-dicarboxylate |
| Formula | C25 H23 F N2 O7 |
| Calculated formula | C25 H23 F N2 O7 |
| SMILES | Fc1ccc2N(C(=O)[C@]3(c2c1)C(=N[C@@H]([C@H]3C(=O)OCC)C(=O)OC)c1ccc(OC)cc1)C(=O)C.Fc1ccc2N(C(=O)[C@@]3(c2c1)C(=N[C@H]([C@@H]3C(=O)OCC)C(=O)OC)c1ccc(OC)cc1)C(=O)C |
| Title of publication | Titanium(IV)-catalyzed stereoselective synthesis of spirooxindole-1-pyrrolines. |
| Authors of publication | Badillo, Joseph J.; Ribeiro, Carlos J. A.; Olmstead, Marilyn M.; Franz, Annaliese K. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6270 - 6273 |
| a | 31.188 ± 0.009 Å |
| b | 10.623 ± 0.003 Å |
| c | 28.223 ± 0.008 Å |
| α | 90° |
| β | 100.167 ± 0.003° |
| γ | 90° |
| Cell volume | 9204 ± 5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0533 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518396.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518396.cif |
| 131531 | 2015-02-08 | cif/ Updating files of 1518396, 1518397, 1518398 Original log message: Adding full bibliography for 1518396--1518398.cif. |
1518396.cif |
| 128471 | 2014-12-07 | cif/ Adding structures of 1518396, 1518397, 1518398 via cif-deposit CGI script. |
1518396.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.