Crystallography Open Database

Information card for entry 4031909

4031908 << 4031909 >> 4031910

Preview

Coordinates	4031909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O5 S
Calculated formula	C18 H19 N O5 S
SMILES	S1c2nc3c(cc(C)cc3)cc2C(O)C1(C(=O)OCC)C(=O)OCC
Title of publication	Synthesis of 2,3-Dihydrothieno(2,3-b)quinolines and Thieno(2,3-b)- quinolines via an Unexpected Domino Aza-MBH/Alkylation/Aldol Reaction.
Authors of publication	Wei, Pei-Shun; Wang, Meng-Xue; Xu, Dong-Cheng; Xie, Jian-Wu
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1216 - 1222
a	16.5377 ± 0.0002 Å
b	7.9752 ± 0.0001 Å
c	13.0814 ± 0.0002 Å
α	90°
β	92.575 ± 0.001°
γ	90°
Cell volume	1723.58 ± 0.04 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4031909.cif
177246	2016-03-04	cif/ Adding structures of 4031909 via cif-deposit CGI script.	4031909.cif