Crystallography Open Database

Information card for entry 4036716

Preview

Coordinates	4036716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H29 N O3
Calculated formula	C35 H29 N O3
SMILES	n1(c(c(cc1c1ccccc1)c1ccccc1)C(=C\C(=O)OCC)/c1ccccc1)CC(=O)c1ccccc1
Title of publication	Gold(I)-Catalyzed Cascade Hydroarylation/Cycloaromatization to Indolizines via Pyridine Ring Construction.
Authors of publication	Li, Xiangdong; Xie, Xin; Liu, Yuanhong
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	9
Pages of publication	3688 - 3699
a	11.0733 ± 0.001 Å
b	13.034 ± 0.0013 Å
c	19.5764 ± 0.0019 Å
α	90°
β	93.82 ± 0.003°
γ	90°
Cell volume	2819.2 ± 0.5 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	0.1061
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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