Crystallography Open Database

Information card for entry 7127403

Preview

Coordinates	7127403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O3 S
Calculated formula	C15 H12 O3 S
SMILES	c1(ccccc1)C1CC(=O)c2c(cccc2)S1(=O)=O
Title of publication	Rongalite as a sulfone source: a novel copper-catalyzed sulfur dioxide anion incorporation process.
Authors of publication	Chen, Xiang-Long; Tang, Bo-Cheng; He, Cai; Ma, Jin-Tian; Zhuang, Shi-Yi; Wu, Yan-Dong; Wu, An-Xin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	88
Pages of publication	13653 - 13656
a	10.049 ± 0.003 Å
b	10.24 ± 0.003 Å
c	13.391 ± 0.004 Å
α	76.934 ± 0.004°
β	77.667 ± 0.004°
γ	71.574 ± 0.004°
Cell volume	1258.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
260636 (current)	2021-01-07	cif/ Updating files of 7127403 Original log message: Adding full bibliography for 7127403.cif.	7127403.cif
258280	2020-10-10	cif/ Adding structures of 7127403 via cif-deposit CGI script.	7127403.cif