Crystallography Open Database

Information card for entry 7153838

Preview

Coordinates	7153838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O2 S
Calculated formula	C21 H21 N O2 S
SMILES	S1C(N2C(=O)[C@@H](OC)[C@@H]2C(=C1c1ccccc1)c1ccccc1)(C)C.S1C(N2C(=O)[C@H](OC)[C@H]2C(=C1c1ccccc1)c1ccccc1)(C)C
Title of publication	Multicomponent reaction for the first synthesis of 2,2-dialkyl- and 2-alkyl-2-aralkyl-5,6-diaryl-2H-1,3-thiazines as scaffolds for various 3,4-dihydro-2H-1,3-thiazine derivatives.
Authors of publication	Brockmeyer, Fabian; Schoemaker, Robin; Schmidtmann, Marc; Martens, Jürgen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	28
Pages of publication	5168 - 5181
a	15.9577 ± 0.0007 Å
b	6.3713 ± 0.0003 Å
c	17.8868 ± 0.0008 Å
α	90°
β	97.0337 ± 0.0015°
γ	90°
Cell volume	1804.89 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0394
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153838.cif
119527	2014-07-07	cif/ Updating files of 7153838 Original log message: Adding full bibliography for 7153838.cif.	7153838.cif
114011	2014-05-20	cif/ Adding structures of 7153838 via cif-deposit CGI script.	7153838.cif