Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7153770
Preview
Coordinates | 7153770.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H17 Cl N4 O3 S |
---|---|
Calculated formula | C21 H17 Cl N4 O3 S |
SMILES | S1c2c(=O)n(ncc2N(C(=O)c2c1nccc2)c1ccc(Cl)cc1)C1OCCCC1 |
Title of publication | A transition metal-free tandem process to pyridazinopyrido[3,2-f][1,4]thiazepine-diones via Smiles rearrangement. |
Authors of publication | Niu, Xiaoyi; Yang, Bingchuan; Li, Yanqiu; Fang, Shuai; Huang, Zixiao; Xie, Caixia; Ma, Chen |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2013 |
Journal volume | 11 |
Journal issue | 24 |
Pages of publication | 4102 - 4108 |
a | 10.901 ± 0.003 Å |
b | 5.9316 ± 0.0018 Å |
c | 30.312 ± 0.009 Å |
α | 90° |
β | 91.762 ± 0.005° |
γ | 90° |
Cell volume | 1959.1 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.124 |
Residual factor for significantly intense reflections | 0.0558 |
Weighted residual factors for significantly intense reflections | 0.1595 |
Weighted residual factors for all reflections included in the refinement | 0.2185 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
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/7153770.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.