Crystallography Open Database

Information card for entry 4028882

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Structure parameters

Formula	C22 H18 N2 O
Calculated formula	C22 H18 N2 O
SMILES	c12[nH]c(c3ccccc3)c(c3ccc(cc3)NC(=O)C)c2cccc1
Title of publication	Regioselectivity of Larock Heteroannulation: A Contribution from Electronic Properties of Diarylacetylenes
Authors of publication	Nared Phetrak; Thanya Rukkijakan; Jakkapan Sirijaraensre; Samran Prabpai; Palangpon Kongsaeree; Chayada Klinchan; Pitak Chuawong
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	12703 - 12709
a	8.758 ± 0.0003 Å
b	19.883 ± 0.0006 Å
c	9.721 ± 0.0003 Å
α	90°
β	102.512 ± 0.0013°
γ	90°
Cell volume	1652.57 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.083
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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