Crystallography Open Database

Information card for entry 7247432

Preview

Coordinates	7247432.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NM-1287
Formula	C17 H18 S
Calculated formula	C17 H18 S
SMILES	S(C=C(c1ccc(cc1)C)c1ccc(cc1)C)C
Title of publication	Recyclable iodine-catalyzed oxidative C–H chalcogenation of 1,1-diarylethenes in water: green synthesis of trisubstituted vinyl sulfides and selenides
Authors of publication	Mukherjee, Nilanjana; Chatterjee, Tanmay
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	21
Pages of publication	8798 - 8807
a	9.4617 ± 0.0005 Å
b	11.8672 ± 0.0007 Å
c	13.219 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1484.28 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0484
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287360 (current)	2023-11-06	cif/ Updating files of 7247432 Original log message: Adding full bibliography for 7247432.cif.	7247432.cif
286479	2023-09-23	cif/ Adding structures of 7247432 via cif-deposit CGI script.	7247432.cif