Crystallography Open Database

Information card for entry 7219561

7219560 << 7219561 >> 7219562

Preview

Coordinates	7219561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Br N4 O S
Calculated formula	C17 H13 Br N4 O S
SMILES	c1(cc(ccc1)Br)c1nnc2n1nc(COc1c(cccc1)C)s2
Title of publication	Exploration of a library of triazolothiadiazole and triazolothiadiazine compounds as a highly potent and selective family of cholinesterase and monoamine oxidase inhibitors: Design, synthesis, X-ray diffraction analysis and molecular docking studies
Authors of publication	Iqbal, Jamshed; Khan, Imtiaz; Zaib, Sumera; Ibrar, Aliya; Abbas, Saba; Bakht, Mahwish; Hameed, Shahid; White, Jonathan M.; Rana, Usman Ali; Shahid, Mohammad
Journal of publication	RSC Adv.
Year of publication	2015
a	7.5733 ± 0.0003 Å
b	10.0581 ± 0.0007 Å
c	11.2828 ± 0.0006 Å
α	105.441 ± 0.005°
β	102.93 ± 0.004°
γ	91.66 ± 0.004°
Cell volume	803.82 ± 0.08 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 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	0.0448
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219561.cif
131870	2015-02-14	cif/ Adding structures of 7219561, 7219562 via cif-deposit CGI script.	7219561.cif