Crystallography Open Database

Information card for entry 4514618

Preview

Coordinates	4514618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 I N O2 S
Calculated formula	C20 H26 I N O2 S
SMILES	IC12CC(C1)(C2)[C@@H]1CCC[C@@H]2[C@H]1CCN2S(=O)(=O)c1ccc(C)cc1.IC12CC(C1)(C2)[C@H]1CCC[C@H]2[C@@H]1CCN2S(=O)(=O)c1ccc(C)cc1
Title of publication	A General Route to Bicyclo[1.1.1]pentanes through Photoredox Catalysis
Authors of publication	Nugent, Jeremy; Arroniz, Carlos; Shire, Bethany R.; Sterling, Alistair J.; Pickford, Helena D.; Wong, Marie L. J.; Mansfield, Steven J.; Caputo, Dimitri F. J.; Owen, Benjamin; Mousseau, James J.; Duarte, Fernanda; Anderson, Edward A.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9568
a	12.2416 ± 0.0007 Å
b	20.4922 ± 0.0011 Å
c	7.9382 ± 0.0004 Å
α	90°
β	91.862 ± 0.005°
γ	90°
Cell volume	1990.3 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.1421
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for all reflections	0.263
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.263
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219804 (current)	2019-10-28	cif/ Adding structures of 4514618, 4514619 via cif-deposit CGI script.	4514618.cif