Crystallography Open Database

Information card for entry 1555146

Preview

Coordinates	1555146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H22 Cl2 N2 O3 S2
Calculated formula	C35 H22 Cl2 N2 O3 S2
SMILES	c12Sc3c(c4C(=O)N5c6c(cccc6)S[C@H]([C@@H]5c5ccc(cc5)Cl)c4c(c3c3ccc(cc3)Cl)C(=O)OC)Nc2cccc1.c12Sc3c(c4C(=O)N5c6c(cccc6)S[C@@H]([C@H]5c5ccc(cc5)Cl)c4c(c3c3ccc(cc3)Cl)C(=O)OC)Nc2cccc1
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	18.289 ± 0.001 Å
b	13.2118 ± 0.0008 Å
c	24.2095 ± 0.0013 Å
α	90°
β	91.165 ± 0.0019°
γ	90°
Cell volume	5848.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1565
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1555146.cif