Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7121132
Preview
Coordinates | 7121132.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H12 N O S2 |
---|---|
Calculated formula | C15 H11 N O S2 |
SMILES | s1c2c(c(=O)cc1SNc1ccccc1)cccc2 |
Title of publication | An oxidative cross-coupling reaction of 4-hydroxydithiocoumarin and amines/thiols using a combination of I<sub>2</sub> and TBHP: access to lead molecules for biomedical applications. |
Authors of publication | Mahato, Karuna; Arora, Neha; Ray Bagdi, Prasanta; Gattu, Radhakrishna; Ghosh, Siddhartha Sankar; Khan, Abu T. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2018 |
Journal volume | 54 |
Journal issue | 12 |
Pages of publication | 1513 - 1516 |
a | 10.834 ± 0.004 Å |
b | 10.782 ± 0.004 Å |
c | 11.696 ± 0.005 Å |
α | 90° |
β | 93.39 ± 0.03° |
γ | 90° |
Cell volume | 1363.8 ± 0.9 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1007 |
Residual factor for significantly intense reflections | 0.0651 |
Weighted residual factors for significantly intense reflections | 0.1761 |
Weighted residual factors for all reflections included in the refinement | 0.1987 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
228605 (current) | 2019-11-17 | cif/ Updating files of 7121132, 7121133, 7121134 Original log message: Adding full bibliography for 7121132--7121134.cif. |
7121132.cif |
205099 | 2018-01-12 | cif/ Adding structures of 7121132, 7121133, 7121134 via cif-deposit CGI script. |
7121132.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.