Crystallography Open Database

Information card for entry 4034661

Preview

Coordinates	4034661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O4 S
Calculated formula	C21 H20 N2 O4 S
SMILES	S=C=NC1(c2ccc(OC)cc2)c2c(N(C(=O)OC(C)(C)C)C1=O)cccc2
Title of publication	Organocatalyzed Asymmetric α-Thiocyanation of Oxindoles: Synthesis of Chiral Tertiary 3-Thiocyanatoxindoles.
Authors of publication	Qiu, Jiashen; Wu, Di; Yuan, Lexia; Long, Pingliang; Yin, Hongquan; Chen, Fu-Xue
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	7917 - 7926
a	11.3033 ± 0.0007 Å
b	10.9964 ± 0.0007 Å
c	17.009 ± 0.001 Å
α	90°
β	106.577 ± 0.002°
γ	90°
Cell volume	2026.3 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
223138 (current)	2019-11-04	cif/ Adding structures of 4034661 via cif-deposit CGI script.	4034661.cif