Crystallography Open Database

Information card for entry 4032150

Preview

Coordinates	4032150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O2 S
Calculated formula	C17 H17 N O2 S
SMILES	S(c1ccccc1)C1=NCCc2cc(OC)c(OC)cc12
Title of publication	Synthesis of 1-Thio-Substituted Isoquinoline Derivatives by Tandem Cyclization of Isothiocyanates.
Authors of publication	Wen, Li-Rong; Dou, Qian; Wang, Yuan-Chao; Zhang, Jin-Wei; Guo, Wei-Si; Li, Ming
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1428 - 1436
a	19.1715 ± 0.0009 Å
b	8.6293 ± 0.0009 Å
c	9.3029 ± 0.0017 Å
α	90°
β	102.648 ± 0.005°
γ	90°
Cell volume	1501.7 ± 0.3 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0451
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
193603 (current)	2017-03-04	cif/ Updating files of 4032150 Original log message: Adding full bibliography for 4032150.cif.	4032150.cif
190844	2017-01-24	cif/ Adding structures of 4032150 via cif-deposit CGI script.	4032150.cif