Crystallography Open Database

Information card for entry 4034366

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Coordinates	4034366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N3 O3
Calculated formula	C27 H23 N3 O3
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	5.9434 ± 0.0006 Å
b	12.1854 ± 0.0012 Å
c	15.7437 ± 0.0014 Å
α	88.834 ± 0.008°
β	84.137 ± 0.008°
γ	81.962 ± 0.008°
Cell volume	1123.07 ± 0.19 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	0.1124
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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