Crystallography Open Database

Information card for entry 1555143

Preview

Coordinates	1555143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N O5 S
Calculated formula	C20 H15 N O5 S
SMILES	c12ccccc1SCC1=C(C(=O)OC)[C@@]3([C@@](c4c(C3=O)cccc4)(N21)O)O.c12ccccc1SCC1=C(C(=O)OC)[C@]3([C@](c4c(C3=O)cccc4)(N21)O)O
Title of publication	Efficient synthesis of novel cyclic fused-phenothiazines via domino cyclization of 2-(benzo[b][1,4]thiazin-3-ylidene)acetate, aromatic aldehydes and cyclic 1,3-diketones
Authors of publication	Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	20
Pages of publication	3555
a	8.2024 ± 0.0004 Å
b	10.5566 ± 0.0005 Å
c	11.0975 ± 0.0005 Å
α	68.8504 ± 0.0013°
β	79.7504 ± 0.0014°
γ	71.2427 ± 0.0014°
Cell volume	846.51 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
238346 (current)	2019-11-24	cif/ Adding structures of 1555136, 1555137, 1555138, 1555139, 1555140, 1555141, 1555142, 1555143, 1555144, 1555145, 1555146, 1555147 via cif-deposit CGI script.	1555143.cif