Crystallography Open Database

Information card for entry 4031900

4031899 << 4031900 >> 4031901

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Coordinates	4031900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2 O2
Calculated formula	C17 H14 N2 O2
SMILES	O=C(Nc1cccc2c1nccc2)c1ccc(cc1O)C
Title of publication	Ligand-Enabled, Copper-Promoted Regio- and Chemoselective Hydroxylation of Arenes, Aryl Halides, and Aryl Methyl Ethers.
Authors of publication	Singh, Bijaya Kumar; Jana, Ranjan
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	831 - 841
a	7.1498 ± 0.0008 Å
b	12.4223 ± 0.0014 Å
c	15.922 ± 0.0017 Å
α	90°
β	101.145 ± 0.006°
γ	90°
Cell volume	1387.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.0642
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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