Crystallography Open Database

Information card for entry 4034662

Preview

Coordinates	4034662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Cl N2 O3 S
Calculated formula	C20 Cl N2 O3 S
SMILES	S([C@@]1(c2ccc(Cl)cc2)C(=O)N(c2c1cccc2)C(=O)OC(C)(C)C)C#N
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	8.6581 ± 0.001 Å
b	9.964 ± 0.0012 Å
c	23.395 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2018.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0614
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
223139 (current)	2019-11-04	cif/ Adding structures of 4034662 via cif-deposit CGI script.	4034662.cif