Crystallography Open Database

Information card for entry 4035837

Preview

Coordinates	4035837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 Cl N O2 S
Calculated formula	C15 H16 Cl N O2 S
SMILES	S(c1oc(nc1C(=O)C(C)(C)C)c1ccc(Cl)cc1)C
Title of publication	Synthesis of 2,4,5-Trisubstituted Oxazoles with Complementary Regioselectivity from α-Oxoketene Dithioacetals and β-(Methylthio)-β-(het)aryl-2-propenones.
Authors of publication	Kumar, Siripuram Vijay; Acharya, Anand; Ila, Hiriyakkanavar
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6607 - 6622
a	13.187 ± 0.005 Å
b	5.857 ± 0.002 Å
c	20.28 ± 0.009 Å
α	90°
β	96.89 ± 0.03°
γ	90°
Cell volume	1555 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1514
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.2281
Weighted residual factors for all reflections included in the refinement	0.2535
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
227259 (current)	2019-11-11	cif/ Adding structures of 4035837, 4035838, 4035839, 4035840 via cif-deposit CGI script.	4035837.cif