Crystallography Open Database

Information card for entry 7154755

Preview

Coordinates	7154755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O4
Calculated formula	C18 H19 N O4
SMILES	[nH]1c(c(c(c1c1ccccc1)/C=C/CC)C(=O)OC)C(=O)OC
Title of publication	Selective synthesis of functionalized pyrroles from 3-aza-1,5-enynes.
Authors of publication	Zhao, Yingying; Wang, Haolong; Li, Xincheng; Wang, Dongping; Xin, Xiaoyi; Wan, Boshun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	14
Journal issue	2
Pages of publication	526 - 541
a	7.7634 ± 0.0011 Å
b	12.5816 ± 0.0016 Å
c	17.744 ± 0.002 Å
α	74.284 ± 0.003°
β	88.867 ± 0.003°
γ	82.156 ± 0.003°
Cell volume	1652.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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