Crystallography Open Database

Information card for entry 4518061

Preview

Coordinates	4518061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56 O3 S
Calculated formula	C37 H56 O3 S
Title of publication	Acridine Photocatalysis: Insights into the Mechanism and Development of a Dual-Catalytic Direct Decarboxylative Conjugate Addition
Authors of publication	Dang, Hang T.; Haug, Graham C.; Nguyen, Vu T.; Vuong, Ngan T. H.; Nguyen, Viet D.; Arman, Hadi D.; Larionov, Oleg V.
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	19
Pages of publication	11448 - 11457
a	14.75517 ± 0.0001 Å
b	11.9167 ± 0.00008 Å
c	18.31913 ± 0.00011 Å
α	90°
β	93.7103 ± 0.0006°
γ	90°
Cell volume	3214.35 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256998 (current)	2020-10-04	cif/ Updating files of 4518056, 4518057, 4518058, 4518059, 4518060, 4518061, 4518062 Original log message: Adding full bibliography for 4518056--4518062.cif.	4518061.cif
256578	2020-09-22	cif/ Adding structures of 4518061 via cif-deposit CGI script.	4518061.cif