Crystallography Open Database

Information card for entry 1513404

Preview

Coordinates	1513404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O
Calculated formula	C19 H17 N O
SMILES	n1(c(c2ccccc2)cc(c1c1ccccc1)C)C(=O)C
Title of publication	Pd-catalyzed oxidative coupling of enamides and alkynes for synthesis of substituted pyrroles.
Authors of publication	Zhao, Mi-Na; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	608 - 611
a	19.819 ± 0.007 Å
b	5.93 ± 0.002 Å
c	26.889 ± 0.01 Å
α	90°
β	102.577 ± 0.014°
γ	90°
Cell volume	3084.3 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2207
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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