Crystallography Open Database

Information card for entry 4036715

Preview

Coordinates	4036715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 N O2
Calculated formula	C42 H33 N O2
SMILES	n12cc(cc(c1c(c(c2c1ccccc1)C(=C)c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)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	6.3888 ± 0.0011 Å
b	21.936 ± 0.004 Å
c	22.578 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3164.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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