Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1564681
Preview
Coordinates | 1564681.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H15 N O2 |
---|---|
Calculated formula | C17 H15 N O2 |
SMILES | O=C1N2c3c(cccc3)[C@@H](CCO)[C@H]2c2c1cccc2.O=C1N2c3c(cccc3)[C@H](CCO)[C@@H]2c2c1cccc2 |
Title of publication | Direct Photo-Induced Reductive Heck Cyclization of Indoles for Efficient Preparation of Polycyclic Indolinyl Compounds |
Authors of publication | Yu, Daohong; To, Wai-Pong; Liu, Yungen; Wu, Liangliang; You, Tingjie; Ling, Jesse; Che, Chi-Ming |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 10.4073 ± 0.0006 Å |
b | 8.7265 ± 0.0005 Å |
c | 14.6032 ± 0.0007 Å |
α | 90° |
β | 94.709 ± 0.002° |
γ | 90° |
Cell volume | 1321.78 ± 0.12 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.043 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.0919 |
Weighted residual factors for all reflections included in the refinement | 0.096 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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 |
---|---|---|---|
269188 (current) | 2021-09-18 | cif/ Adding structures of 1564681, 1564682 via cif-deposit CGI script. |
1564681.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.