Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1572484
Preview
Coordinates | 1572484.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-(4-chlorophenyl)-3,3-difluoro-3a-(4-fluorobenzyl)hexahydrocyclopenta[b]pyrrol-2(1H)-one |
---|---|
Formula | C20 H17 Cl F3 N O |
Calculated formula | C20 H17 Cl F3 N O |
SMILES | FC1([C@@]2([C@@H](CCC2)N(c2ccc(cc2)Cl)C1=O)Cc1ccc(F)cc1)F |
Title of publication | Cobalt-catalyzed conformationally restricted alkylarylation enables divergent access to Csp<sup>3</sup>-rich N-heterocycles. |
Authors of publication | Chen, Kaixin; Lin, Jie; Jing, Jing; Wang, Junda; Hu, Jiayu; Yi, Hong; Lei, Aiwen; Li, Jie |
Journal of publication | Chemical science |
Year of publication | 2024 |
Journal volume | 15 |
Journal issue | 39 |
Pages of publication | 16250 - 16258 |
a | 9.4827 ± 0.0008 Å |
b | 11.3393 ± 0.0009 Å |
c | 16.2357 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1745.8 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0558 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.0899 |
Weighted residual factors for all reflections included in the refinement | 0.1001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
296406 (current) | 2024-12-06 | cif/ Updating files of 1572482, 1572483, 1572484, 1572485 Original log message: Adding full bibliography for 1572482--1572485.cif. |
1572484.cif |
294378 | 2024-09-05 | cif/ Adding structures of 1572482, 1572483, 1572484, 1572485 via cif-deposit CGI script. |
1572484.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.