Crystallography Open Database

Information card for entry 7112231

Preview

Coordinates	7112231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N O
Calculated formula	C33 H25 N O
SMILES	n1c(C2(CC2)C2OC(=C\c3ccccc3)/c3c2cccc3)c2ccccc2cc1c1ccccc1
Title of publication	A silver(I) triflate-catalyzed reaction of 1-((cyclopropylidenemethyl)-2-alkynyl)arene with 2-alkynylbenzaldoxime
Authors of publication	Jie Sheng; Congbin Fan; Yechun Ding; Xiaona Fan; Jie Wu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4188
a	9.595 ± 0.004 Å
b	11.379 ± 0.005 Å
c	12.774 ± 0.006 Å
α	81.149 ± 0.007°
β	72.684 ± 0.007°
γ	67.299 ± 0.007°
Cell volume	1227.1 ± 0.9 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	0.1544
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	0.75
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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