Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506099
Preview
| Coordinates | 1506099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H36 N4 O7 S2 |
|---|---|
| Calculated formula | C33 H36 N4 O7 S2 |
| SMILES | S(=O)(=O)(Nc1c2N(N(C)C)[C@@H]3Oc4c(cc(NS(=O)(=O)c5ccccc5)cc4)[C@@H]3[C@H](c2c(cc1)O)C)c1ccccc1.CC(=O)C.S(=O)(=O)(Nc1c2N(N(C)C)[C@H]3Oc4c(cc(NS(=O)(=O)c5ccccc5)cc4)[C@H]3[C@@H](c2c(cc1)O)C)c1ccccc1.CC(=O)C |
| Title of publication | [3+2] versus [4+2] cycloadditions of quinone monoimide with azadienes: a Lewis acid-free access to 5-amino-2,3-dihydrobenzofuranes. |
| Authors of publication | Lomberget, Thierry; Baragona, Fabien; Fenet, Bernard; Barret, Roland |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 18 |
| Pages of publication | 3919 - 3922 |
| a | 17.027 ± 0.005 Å |
| b | 8.768 ± 0.005 Å |
| c | 22.235 ± 0.005 Å |
| α | 90° |
| β | 99.014 ± 0.005° |
| γ | 90° |
| Cell volume | 3279 ± 2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections | 0.0886 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506099.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. |
1506099.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506099.cif |
| 47991 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506099 via cif-deposit CGI script. |
1506099.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.