Crystallography Open Database

Information card for entry 2242408

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Structure parameters

Chemical name	<i>rac</i>-2-(4-Nitrophenyl)-3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one
Formula	C16 H14 N2 O3 S
Calculated formula	C16 H14 N2 O3 S
SMILES	[C@H]1(c2cc(ccc2)N(=O)=O)N(C(=O)CCS1)c1ccccc1
Title of publication	Spontaneous resolution and crystal structure of (2<i>S</i>)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one; crystal structure of <i>rac</i>-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one
Authors of publication	Yennawar, Hemant P.; Bradley, Heather G.; Perhonitch, Kristen C.; Reppert, Haley E.; Silverberg, Lee J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	4
Pages of publication	454 - 457
a	8.6877 ± 0.0017 Å
b	9.6547 ± 0.0019 Å
c	18.137 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1521.3 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206839 (current)	2018-03-08	cif/ hkl/ Adding structures of 2242407, 2242408 via cif-deposit CGI script.	2242408.cif 2242408.hkl