Crystallography Open Database

Information card for entry 7155725

Preview

Coordinates	7155725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N2 O6 S
Calculated formula	C24 H22 N2 O6 S
SMILES	S1[C@H](C[C@@](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)([C@H]2C1=CCC(=C2)C)C)c1ccccc1.S1[C@@H](C[C@](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)([C@@H]2C1=CCC(=C2)C)C)c1ccccc1
Title of publication	SmI2-mediated reductive cyclization of β-arylthio ketones: a facile and diastereoselective synthesis of thiochroman derivatives
Authors of publication	Mao, Hui; You, Bingxin; Zhou, Liejin; Xie, Tingting; Wen, Yihang; Lv, Xin; Wang, Xiaoxia
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.478 ± 0.002 Å
b	12.291 ± 0.002 Å
c	17.574 ± 0.003 Å
α	90°
β	93.197 ± 0.002°
γ	90°
Cell volume	2259.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
198230 (current)	2017-06-29	cif/ Adding structures of 7155725 via cif-deposit CGI script.	7155725.cif