Crystallography Open Database

Information card for entry 2243968

Preview

Coordinates	2243968.cif
Structure factors	2243968.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(<i>R</i>,<i>R</i>)-2,2'-(1,4-Phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
Chemical name	(<i>R</i>,<i>R</i>)/(<i>S</i>,<i>S</i>)-2,2'-(1,4-Phenylene)bis(3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one)
Formula	C26 H24 N2 O2 S2
Calculated formula	C26 H24 N2 O2 S2
SMILES	S1[C@@H](N(C(=O)CC1)c1ccccc1)c1ccc(cc1)[C@H]1SCCC(=O)N1c1ccccc1.S1[C@H](N(C(=O)CC1)c1ccccc1)c1ccc(cc1)[C@@H]1SCCC(=O)N1c1ccccc1
Title of publication	Synthesis and crystal structure of racemic (<i>R</i>,<i>R</i>)-2,2'-(1,4-phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
Authors of publication	Yennawar, Hemant P.; Medica, Joseph J.; Silverberg, Lee J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	12
Pages of publication	1263 - 1266
a	9.6963 ± 0.0003 Å
b	17.6307 ± 0.0004 Å
c	25.7044 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4394.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
271891 (current)	2022-01-07	cif/ hkl/ Adding structures of 2243968 via cif-deposit CGI script.	2243968.cif 2243968.hkl