Crystallography Open Database

Information card for entry 4122638

Preview

Coordinates	4122638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 N2 O3
Calculated formula	C29 H30 N2 O3
SMILES	O=C(OC)/C=C/c1cccc(c1CC(=O)Nc1c2ncccc2ccc1)/C=C/C1CCCCC1
Title of publication	Palladium-catalyzed aryl C-h olefination with unactivated, aliphatic alkenes.
Authors of publication	Deb, Arghya; Bag, Sukdev; Kancherla, Rajesh; Maiti, Debabrata
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	39
Pages of publication	13602 - 13605
a	8.011 ± 0.004 Å
b	12.635 ± 0.006 Å
c	13.614 ± 0.006 Å
α	63.932 ± 0.018°
β	75.04 ± 0.03°
γ	81.88 ± 0.03°
Cell volume	1195.2 ± 1 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	0.1787
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.2345
Weighted residual factors for all reflections included in the refinement	0.3014
Goodness-of-fit parameter for all reflections included in the refinement	0.898
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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