Crystallography Open Database

Information card for entry 4028284

Preview

Coordinates	4028284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 N O
Calculated formula	C36 H27 N O
SMILES	N1(C=C(C(=CC1(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
Title of publication	Lewis Acid-Catalyzed Cyclization of Enaminones with Propargylic Alcohols: Regioselective Synthesis of Multisubstituted 1,2-Dihydropyridines
Authors of publication	Yushang Shao; Kai Zhu; Zhengchen Qin; Ende Li; Yanzhong Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	5731 - 5736
a	11.9773 ± 0.0005 Å
b	33.8488 ± 0.0014 Å
c	26.8616 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	10890.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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