Crystallography Open Database

Information card for entry 7224967

Preview

Coordinates	7224967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N5 O3 S2
Calculated formula	C15 H19 N5 O3 S2
SMILES	S=C(N=C1SC(C)=CN1)Nc1ccc(N(=O)=O)cc1.O=C(N(C)C)C
Title of publication	Imine-tautomers of aminothiazole derivatives: intriguing aspects of chemical reactivities
Authors of publication	Phukan, Nithi; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	3877
a	8.5882 ± 0.0006 Å
b	9.0566 ± 0.0007 Å
c	13.2569 ± 0.0009 Å
α	93.909 ± 0.004°
β	107.379 ± 0.004°
γ	107.982 ± 0.004°
Cell volume	921.26 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
185246 (current)	2016-08-07	cif/ Updating files of 7224966, 7224967, 7224968, 7224969, 7224970, 7224971, 7224972, 7224973, 7224974, 7224975 Original log message: Adding full bibliography for 7224966--7224975.cif.	7224967.cif
182227	2016-04-21	cif/ Adding structures of 7224966, 7224967, 7224968, 7224969, 7224970, 7224971, 7224972, 7224973, 7224974, 7224975 via cif-deposit CGI script.	7224967.cif