Crystallography Open Database

Information card for entry 4036714

Preview

Coordinates	4036714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N O
Calculated formula	C33 H25 N O
SMILES	n12c(cc(c1c(cc(c2)c1ccccc1)c1ccc(OC)cc1)c1ccccc1)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	9.5214 ± 0.0014 Å
b	10.2787 ± 0.0016 Å
c	12.4442 ± 0.0019 Å
α	83.817 ± 0.004°
β	81.424 ± 0.003°
γ	88.874 ± 0.004°
Cell volume	1197.3 ± 0.3 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	0.0895
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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