Crystallography Open Database

Information card for entry 1555144

Preview

Coordinates	1555144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 N2 O3 S2
Calculated formula	C37 H30 N2 O3 S2
SMILES	c12ccccc1NC1=C3C(=O)N4[C@@H]([C@@H](C3=C([C@@H]([C@H]1S2)c1ccc(C)cc1)C(=O)OC)Sc1ccccc41)c1ccc(C)cc1.c12ccccc1NC1=C3C(=O)N4[C@H]([C@H](C3=C([C@H]([C@@H]1S2)c1ccc(C)cc1)C(=O)OC)Sc1ccccc41)c1ccc(C)cc1
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	11.095 ± 0.003 Å
b	12.561 ± 0.004 Å
c	24.147 ± 0.007 Å
α	90°
β	93.088 ± 0.009°
γ	90°
Cell volume	3360.3 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.228
Weighted residual factors for all reflections included in the refinement	0.2418
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	1555144.cif