Crystallography Open Database

Information card for entry 7062126

Preview

Coordinates	7062126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 Br Cl N O
Calculated formula	C12 H7 Br Cl N O
Title of publication	From benzofuro-, benzothieno- and 10-methylindolo-[2,3-b]-fused benzothiopyrano[4,3,2-de]quinolines to the corresponding benzothiopyrano[4,3,2-de]1,8-naphthyridines: synthesis and properties of these hexacyclic heteroaromatic compounds
Authors of publication	Mast, Nicolas; Erb, William; Nauton, Lionel; Moreau, Pascale; Mongin, Olivier; Roisnel, Thierry; Macaigne, Margaux; Robert, Thomas; Bach, Stéphane; Picot, Laurent; Thiéry, Valérie; Hurvois, Jean-Pierre; Mongin, Florence
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	1
Pages of publication	258 - 283
a	13.664 ± 0.002 Å
b	8.7402 ± 0.0015 Å
c	18.815 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2247 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281492 (current)	2023-03-04	cif/ Updating files of 7062120, 7062121, 7062122, 7062123, 7062124, 7062125, 7062126 Original log message: Adding full bibliography for 7062120--7062126.cif.	7062126.cif
279714	2022-12-06	cif/ Adding structures of 7062120, 7062121, 7062122, 7062123, 7062124, 7062125, 7062126 via cif-deposit CGI script.	7062126.cif