Crystallography Open Database

Information card for entry 1572482

Preview

Coordinates	1572482.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(4-chlorobenzyl)-3,3-difluoro-3a-(4-fluorobenzyl)octahydro-1H-indole-2-carbonitrile
Formula	C23 H22 Cl F3 N2
Calculated formula	C23 H22 Cl F3 N2
SMILES	FC1(F)[C@@]2([C@H](N(Cc3ccc(Cl)cc3)[C@H]1C#N)CCCC2)Cc1ccc(F)cc1.FC1(F)[C@]2([C@@H](N(Cc3ccc(Cl)cc3)[C@@H]1C#N)CCCC2)Cc1ccc(F)cc1
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	16.175 ± 0.002 Å
b	8.8838 ± 0.001 Å
c	16.016 ± 0.003 Å
α	90°
β	118.393 ± 0.019°
γ	90°
Cell volume	2024.6 ± 0.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0816
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1572482.cif
294378	2024-09-05	cif/ Adding structures of 1572482, 1572483, 1572484, 1572485 via cif-deposit CGI script.	1572482.cif