Crystallography Open Database

Information card for entry 4035175

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Structure parameters

Formula	C27 H22 F3 N O
Calculated formula	C27 H22 F3 N O
SMILES	FC(F)(C(=O)c1cc2ccccc2cc1)C(Nc1cc(c(cc1)C)C)c1ccc(F)cc1
Title of publication	Magnesium-Promoted Additions of Difluoroenolates to Unactivated Imines.
Authors of publication	Nguyen, Alex L.; Khatri, Hari R.; Woods, James R.; Baldwin, Cassidy S.; Fronczek, Frank R.; Colby, David A.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	6
Pages of publication	3109 - 3118
a	10.1332 ± 0.0006 Å
b	10.5209 ± 0.0005 Å
c	20.5621 ± 0.001 Å
α	77.223 ± 0.003°
β	81.352 ± 0.004°
γ	89.909 ± 0.003°
Cell volume	2112.41 ± 0.19 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1818
Residual factor for significantly intense reflections	0.1155
Weighted residual factors for significantly intense reflections	0.3068
Weighted residual factors for all reflections included in the refinement	0.3533
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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