Crystallography Open Database

Information card for entry 4516718

Preview

Coordinates	4516718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 O5 S
Calculated formula	C19 H22 O5 S
SMILES	[C@H]1([C@H]2[C@@H]([C@@H]3[C@@H](OC(C)(C)O3)O1)OC(C)(C)O2)c1cc2ccccc2s1
Title of publication	1,4-Dihydropyridines as Alkyl Radical Precursors: Introducing the Aldehyde Feedstock to Nickel/Photoredox Dual Catalysis.
Authors of publication	Gutiérrez-Bonet, Álvaro; Tellis, John C.; Matsui, Jennifer K.; Vara, Brandon A.; Molander, Gary A.
Journal of publication	ACS catalysis
Year of publication	2016
Journal volume	6
Journal issue	12
Pages of publication	8004 - 8008
a	5.6343 ± 0.0001 Å
b	17.0439 ± 0.0004 Å
c	18.3976 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1766.73 ± 0.06 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	0.0244
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0636
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
288221 (current)	2023-12-12	cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name.	4516718.cif
239485	2019-11-24	cif/ Adding structures of 4516718 via cif-deposit CGI script.	4516718.cif