Crystallography Open Database

Information card for entry 7224971

Preview

Coordinates	7224971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Br N4 O4 S2
Calculated formula	C13 H15 Br N4 O4 S2
SMILES	c1(ccc(cc1)N(=O)=O)NC(=O)Nc1sc(c(n1)C)Br.S(=O)(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	9.2653 ± 0.0007 Å
b	10.2683 ± 0.0007 Å
c	11.4407 ± 0.0008 Å
α	66.57 ± 0.004°
β	80.387 ± 0.005°
γ	65.245 ± 0.005°
Cell volume	906.93 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	7224971.cif
182227	2016-04-21	cif/ Adding structures of 7224966, 7224967, 7224968, 7224969, 7224970, 7224971, 7224972, 7224973, 7224974, 7224975 via cif-deposit CGI script.	7224971.cif