Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028408
Preview
Coordinates | 4028408.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | aminopropenol |
---|---|
Chemical name | Heterocycles |
Formula | C22 H17 N O |
Calculated formula | C22 H17 N O |
SMILES | c12ccccc1CO[C@@H]1c3ccccc3C=C(c3ccccc3)N21 |
Title of publication | On Water: Silver-Catalyzed Domino Approach for the Synthesis of Benzoxazine/Oxazine-Fused Isoquinolines and Naphthyridines from o-Alkynyl Aldehydes |
Authors of publication | Akhilesh K. Verma; Deepak Choudhary; Rakesh K. Saunthwal; Vineeta Rustagi; Monika Patel; Rakesh K. Tiwari |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 6657 - 6669 |
a | 11.3784 ± 0.0019 Å |
b | 5.7382 ± 0.0008 Å |
c | 13.148 ± 0.003 Å |
α | 90° |
β | 114.27 ± 0.02° |
γ | 90° |
Cell volume | 782.6 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0664 |
Residual factor for significantly intense reflections | 0.0503 |
Weighted residual factors for significantly intense reflections | 0.105 |
Weighted residual factors for all reflections included in the refinement | 0.1157 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4028408.html
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.