Crystallography Open Database

Information card for entry 4514619

Preview

Coordinates	4514619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H35 I O
Calculated formula	C24 H35 I O
SMILES	IC12CC(C1)(C2)[C@@H]1CC[C@@]2(C)[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
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	6.30332 ± 0.00004 Å
b	11.85008 ± 0.00009 Å
c	28.71209 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	2144.65 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0402
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for all reflections	0.0967
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.9998
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.	4514619.cif