Crystallography Open Database

Information card for entry 7159003

Preview

Coordinates	7159003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O4 S
Calculated formula	C17 H18 N2 O4 S
SMILES	S(=O)(=O)(N1C2=CC=CC=CC2N(OC)C(=O)C1)c1ccc(cc1)C
Title of publication	Organocatalytic cascade nucleophilic/aza-Michael addition reactions: metal-free catalytic strategy for the synthesis of hydantoins.
Authors of publication	Xie, Lei; Sun, Lei; Wu, Ping; Wang, Zhaoxue; Zhao, Chenyi; Wu, Lingang; Li, Xiaojing; Gao, Zhenzhen; Liu, Wanxing; Nie, Shao-Zhen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	11
Pages of publication	2295 - 2300
a	8.3747 ± 0.001 Å
b	10.831 ± 0.0012 Å
c	18.463 ± 0.002 Å
α	90°
β	93.213 ± 0.002°
γ	90°
Cell volume	1672.1 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0492
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
283471 (current)	2023-05-05	cif/ Updating files of 7159003 Original log message: Adding full bibliography for 7159003.cif.	7159003.cif
279377	2022-11-18	cif/ Adding structures of 7159003 via cif-deposit CGI script.	7159003.cif