Crystallography Open Database

Information card for entry 4034365

Preview

Coordinates	4034365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 N3
Calculated formula	C33 H35 N3
SMILES	N1=C(N)C(=C(/C1=C(c1ccc(C(C)C)cc1)/C#N)c1ccc(C(C)C)cc1)c1ccc(cc1)C(C)C
Title of publication	Sulfur-Promoted DABCO-Catalyzed Oxidative Trimerization of Phenylacetonitriles.
Authors of publication	Nguyen, Thanh Binh; Retailleau, Pascal
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	9
Pages of publication	5907 - 5912
a	25.855 ± 0.002 Å
b	9.4237 ± 0.0006 Å
c	25.289 ± 0.002 Å
α	90°
β	114.109 ± 0.01°
γ	90°
Cell volume	5624.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034365.html