Crystallography Open Database

Information card for entry 4029855

Preview

Coordinates	4029855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N O2
Calculated formula	C23 H17 N O2
SMILES	n1c(c(OC(=O)c2ccc(cc2)C)c2ccccc2c1)c1ccccc1
Title of publication	Silver(I) and copper(i) cocatalyzed tandem reaction of 2-alkynylbenzaldoximes with aldehydes or alcohols: approach to 4-carboxylated isoquinolines.
Authors of publication	Wang, Xianbo; Yu, Xingxin
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	17
Pages of publication	7854 - 7860
a	10.052 ± 0.004 Å
b	14.694 ± 0.006 Å
c	12.103 ± 0.005 Å
α	90°
β	95.947 ± 0.006°
γ	90°
Cell volume	1778 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0985
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	0.923
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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