Crystallography Open Database

Information card for entry 4035316

Preview

Coordinates	4035316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N S
Calculated formula	C21 H15 N S
SMILES	N(=C1c2c(SC(=C1)c1ccccc1)cccc2)c1ccccc1
Title of publication	Synthesis of Substituted 4 H-Thiochromen-4-imines via Copper-Catalyzed Cyclization Cascades of o-Bromobenzothioamides with Terminal Alkynes.
Authors of publication	Ma, Yong-Gang; Huang, Meng-Qiao; Liu, Zhenhua; Liu, Jian-Quan; Wang, Xiang-Shan
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9504 - 9509
a	6.1542 ± 0.0007 Å
b	11.9256 ± 0.0012 Å
c	12.317 ± 0.0014 Å
α	109.823 ± 0.004°
β	98.135 ± 0.004°
γ	104.068 ± 0.004°
Cell volume	799.68 ± 0.16 Å³
Cell temperature	276 ± 2 K
Ambient diffraction temperature	276 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1483
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
226780 (current)	2019-11-11	cif/ Adding structures of 4035316 via cif-deposit CGI script.	4035316.cif