Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542630
Preview
| Coordinates | 1542630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 N2 O3 |
|---|---|
| Calculated formula | C19 H20 N2 O3 |
| SMILES | O(C)c1c(OC)cc2C(N(c3ccc(OC)cc3)CCc2c1)C#N |
| Title of publication | Approach to Isoindolinones, Isoquinolinones, and THIQs via Lewis Acid-Catalyzed Domino Strecker-Lactamization/Alkylations. |
| Authors of publication | Dhanasekaran, Sivasankaran; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 634 - 637 |
| a | 8.4076 ± 0.0001 Å |
| b | 9.6355 ± 0.0001 Å |
| c | 20.2875 ± 0.0003 Å |
| α | 90° |
| β | 98.838 ± 0.001° |
| γ | 90° |
| Cell volume | 1624.01 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542630.cif |
| 177286 | 2016-03-04 | cif/ Adding structures of 1542630 via cif-deposit CGI script. |
1542630.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.