Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542372
Preview
| Coordinates | 1542372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N3 O2 |
|---|---|
| Calculated formula | C25 H19 N3 O2 |
| SMILES | C1Cc2cccc3c2N1c1c(cc(cc1)C(=O)OC)N=C(C3)c1ccc(cc1)C#N |
| Title of publication | Skeletally Diverse Synthesis of Indole-Fused Diazocine and Diazepine Frameworks by One-Pot, Two-Component Cascade Reaction. |
| Authors of publication | Thikekar, Tushar Ulhas; Selvaraju, Manikandan; Sun, Chung-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 316 - 319 |
| a | 10.3444 ± 0.0008 Å |
| b | 7.3472 ± 0.0005 Å |
| c | 25.724 ± 0.002 Å |
| α | 90° |
| β | 97.771 ± 0.003° |
| γ | 90° |
| Cell volume | 1937.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.101 |
| Residual factor for significantly intense reflections | 0.0844 |
| Weighted residual factors for significantly intense reflections | 0.2737 |
| Weighted residual factors for all reflections included in the refinement | 0.2907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.217 |
| 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. |
1542372.cif |
| 175733 | 2016-02-04 | cif/ Adding structures of 1542372 via cif-deposit CGI script. |
1542372.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.