Crystallography Open Database

Information card for entry 1566168

Preview

Coordinates	1566168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H88 Br2 Cu2 Li4 N4 O2
Calculated formula	C44 H88 Br2 Cu2 Li4 N4 O2
SMILES	[Cu]1[N]2([Li]([Br]([Li][N]31C(C)(C)CCCC3(C)C)[Li]1[Br][Li]([N]3([Cu][N]41C(C)(C)CCCC4(C)C)C(C)(C)CCCC3(C)C)[O]1CCCC1)[O]1CCCC1)C(C)(C)CCCC2(C)C
Title of publication	Synthesis of azafluorenones and related compounds using deprotocupration–aroylation followed by intramolecular direct arylation
Authors of publication	Marquise, Nada; Harford, Philip J.; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Gagez, Anne-Laure; Sablé, Sophie; Picot, Laurent; Thiéry, Valérie; Wheatley, Andrew E.H.; Gros, Philippe C.; Mongin, Florence
Journal of publication	Tetrahedron
Year of publication	2013
Journal volume	69
Journal issue	47
Pages of publication	10123 - 10133
a	14.5737 ± 0.0005 Å
b	8.1812 ± 0.0003 Å
c	22.0868 ± 0.0009 Å
α	90°
β	96.244 ± 0.002°
γ	90°
Cell volume	2617.79 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
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	0.0627
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
272272 (current)	2022-01-27	cif/ Adding structures of 1566168, 1566169, 1566170, 1566171, 1566172, 1566173, 1566174 via cif-deposit CGI script.	1566168.cif