Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150945
Preview
| Coordinates | 7150945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H15 Cl2 N3 O4 |
|---|---|
| Calculated formula | C21 H15 Cl2 N3 O4 |
| SMILES | [C@@H]1(c2ccc(cc2)Cl)OC([C@@]2(C(=O)Nc3ccc(cc23)Cl)O1)(C#N)C#N.C(=O)(C)C.[C@H]1(c2ccc(cc2)Cl)OC([C@]2(C(=O)Nc3ccc(cc23)Cl)O1)(C#N)C#N.C(=O)(C)C |
| Title of publication | Polar [3 + 2] cycloaddition of ketones with electrophilically activated carbonyl ylides. Synthesis of spirocyclic dioxolane indolinones |
| Authors of publication | Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez, Jose A.; Domingo, Luis R.; Mongin, Florence |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3144 - 3157 |
| a | 13.2556 ± 0.0006 Å |
| b | 6.9193 ± 0.0003 Å |
| c | 22.4721 ± 0.001 Å |
| α | 90° |
| β | 95.608 ± 0.002° |
| γ | 90° |
| Cell volume | 2051.26 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180295 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09. |
7150945.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150945.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150945.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150945.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.