Crystallography Open Database

Information card for entry 7156181

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Coordinates	7156181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N2 O
Calculated formula	C15 H14 N2 O
Title of publication	Metal-free C(sp<sup>2</sup>)-H functionalization of azoles: K<sub>2</sub>CO<sub>3</sub>/I<sub>2</sub>-mediated oxidation, imination, and amination.
Authors of publication	Das, Ranajit; Banerjee, Mainak; Rai, Rakesh Kumar; Karri, Ramesh; Roy, Gouriprasanna
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	23
Pages of publication	4243 - 4260
a	10.5352 ± 0.0005 Å
b	5.659 ± 0.0003 Å
c	20.7179 ± 0.0008 Å
α	90°
β	95.495 ± 0.002°
γ	90°
Cell volume	1229.5 ± 0.1 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 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	0.0705
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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