Crystallography Open Database

Information card for entry 7129617

Preview

Coordinates	7129617.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-oxTN-1Napt
Formula	C20 H20 O S2
Calculated formula	C20 H20 O S2
SMILES	c1(cccc2ccccc12)c1sc2c(c1)CCCCCCS2=O
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	7.2391 ± 0.0001 Å
b	15.9453 ± 0.0002 Å
c	7.4167 ± 0.0001 Å
α	90°
β	105.656 ± 0.002°
γ	90°
Cell volume	824.34 ± 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	0.0201
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	7129617.cif