Crystallography Open Database

Information card for entry 4132694

Preview

Coordinates	4132694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O4
Calculated formula	C20 H19 N O4
SMILES	O=C1[C@@](N(=O)=O)(CCc2ccc(OC)cc12)C/C=C/c1ccccc1
Title of publication	Asymmetric Allylic C-H Alkylation via Palladium(II)/ cis-ArSOX Catalysis.
Authors of publication	Liu, Wei; Ali, Siraj Z.; Ammann, Stephen E.; White, M. Christina
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	34
Pages of publication	10658 - 10662
a	7.2794 ± 0.0002 Å
b	7.976 ± 0.0002 Å
c	28.9295 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1679.66 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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