Crystallography Open Database

Information card for entry 1566172

Preview

Coordinates	1566172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O3
Calculated formula	C14 H11 N O3
SMILES	O=C1c2ccccc2c2cc(nc(c12)OC)OC
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	5.2623 ± 0.0004 Å
b	17.135 ± 0.0009 Å
c	12.1808 ± 0.0009 Å
α	90°
β	93.17 ± 0.003°
γ	90°
Cell volume	1096.66 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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.	1566172.cif