Crystallography Open Database

Information card for entry 7129616

Preview

Coordinates	7129616.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-oxTN-2Napt
Formula	C20 H20 O S2
Calculated formula	C20 H20 O S2
SMILES	S1(=O)c2sc(c3cc4ccccc4cc3)cc2CCCCCC1
Title of publication	Late-Stage Modification of π-Electron Systems Based on Asymmetric Oxidation of a Medium-Sized Sulfur-Containing Ring
Authors of publication	Hayakawa, Masahiro; Horike, Satoshi; Hijikata, Yuh; Yasui, Kosuke; Yamaguchi, Shigehiro; Fukazawa, Aiko
Journal of publication	Chemical Communications
Year of publication	2022
a	7.4497 ± 0.0001 Å
b	9.4297 ± 0.0001 Å
c	12.1517 ± 0.0002 Å
α	90°
β	91.419 ± 0.002°
γ	90°
Cell volume	853.38 ± 0.02 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0217
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
272225 (current)	2022-01-26	cif/ Adding structures of 7129608, 7129609, 7129610, 7129611, 7129612, 7129613, 7129614, 7129615, 7129616, 7129617, 7129618 via cif-deposit CGI script.	7129616.cif