Crystallography Open Database

Information card for entry 7155273

Preview

Coordinates	7155273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N3 O2 S
Calculated formula	C18 H16 Br N3 O2 S
SMILES	Brc1ccc(c2nc3c(c4c2[nH]nc4O)cccc3)cc1.O=S(C)C
Title of publication	Cascade bicyclization of triethylammonium thiolates with hydrazines: efficient access to pyrazolo[3,4-c]quinolines.
Authors of publication	Fan, Wei; Li, Yan-Rong; Jiang, Bo; Li, Guigen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	38
Pages of publication	9080 - 9087
a	17.8575 ± 0.0015 Å
b	17.3429 ± 0.0016 Å
c	11.9409 ± 0.0011 Å
α	90°
β	104.165 ± 0.002°
γ	90°
Cell volume	3585.7 ± 0.6 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	0.0935
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
188276 (current)	2016-11-08	cif/ Updating files of 7155273 Original log message: Adding full bibliography for 7155273.cif.	7155273.cif
187179	2016-10-08	cif/ Updating files of 7155273 Original log message: Adding full bibliography for 7155273.cif.	7155273.cif
186214	2016-09-06	cif/ Adding structures of 7155273 via cif-deposit CGI script.	7155273.cif