Crystallography Open Database

Information card for entry 7244963

Preview

Coordinates	7244963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 O2 S
Calculated formula	C17 H20 O2 S
SMILES	S(c1ccc(cc1)C)C(C(OC)OC)c1ccccc1
Title of publication	Electrochemical cascade synthesis of α-thio-substituted masked aldehydes
Authors of publication	Sharma, Deepak; Hussain, Yaseen; Sharma, Manisha; Chauhan, Pankaj
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	12
Pages of publication	4783 - 4788
a	5.64 ± 0.02 Å
b	23.42 ± 0.1 Å
c	24.97 ± 0.09 Å
α	90°
β	90°
γ	90°
Cell volume	3298 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
276631 (current)	2022-07-06	cif/ Updating files of 7244963 Original log message: Adding full bibliography for 7244963.cif.	7244963.cif
275567	2022-05-20	cif/ Adding structures of 7244963 via cif-deposit CGI script.	7244963.cif