Crystallography Open Database

Information card for entry 1572484

Preview

Coordinates	1572484.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

Version history

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