Crystallography Open Database

Information card for entry 7113285

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Coordinates	7113285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	O=c1[nH]c(cc2c1cccc2OC)CCCC#N
Title of publication	Tandem C‒C coupling ‒ intramolecular acetylenic Schmidt reaction under Pd/C‒Cu catalysis
Authors of publication	Batchu, Venkateswara Rao; Barange, Deepak Kumar; Kumar, Dinesh; Sreekanth, Bukkapattanam R.; Vyas, K.; Reddy, E. Amarender; Pal, Manojit
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	19
Pages of publication	1966 - 1968
a	23.78 ± 0.01 Å
b	4.56 ± 0.003 Å
c	11.134 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1207.3 ± 1.2 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7101888
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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