Crystallography Open Database

Information card for entry 7229731

Preview

Coordinates	7229731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O2 S
Calculated formula	C20 H20 O2 S
Title of publication	Sulfurative self-condensation of ketones and elemental sulfur: a three-component access to thiophenes catalyzed by aniline acid‒base conjugate pairs
Authors of publication	Nguyen, Thanh Binh; Retailleau, Pascal
Journal of publication	Green Chemistry
Year of publication	2018
Journal volume	20
Journal issue	2
Pages of publication	387
a	6.2278 ± 0.0006 Å
b	37.44 ± 0.004 Å
c	7.3546 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1714.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230099 (current)	2019-11-17	cif/ Updating files of 7229731 Original log message: Adding full bibliography for 7229731.cif.	7229731.cif
204232	2017-12-14	cif/ Adding structures of 7229731 via cif-deposit CGI script.	7229731.cif