Crystallography Open Database

Information card for entry 7129618

Preview

Coordinates	7129618.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(R)-oxTN-Br
Chemical name	(R)-2-bromo-4,5,6,7,8,9-hexahydrothieno[2,3-b]thionine S-oxide
Formula	C10 H13 Br O S2
Calculated formula	C10 H13 Br O S2
SMILES	Brc1sc2S(=O)CCCCCCc2c1
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	7.6607 ± 0.0001 Å
b	9.6197 ± 0.0002 Å
c	15.2085 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1120.77 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0152
Residual factor for significantly intense reflections	0.0146
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.0452
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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.	7129618.cif