Crystallography Open Database

Information card for entry 4135555

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Coordinates	4135555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
Title of publication	Enantioselective Inverse Electron Demand (3 + 2) Cycloaddition of Palladium-Oxyallyl Enabled by a Hydrogen-Bond-Donating Ligand.
Authors of publication	Zheng, Yin; Qin, Tianzhu; Zi, Weiwei
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	2
Pages of publication	1038 - 1045
a	6.43106 ± 0.00006 Å
b	6.6975 ± 0.00004 Å
c	28.04143 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	1207.8 ± 0.016 Å³
Cell temperature	291.15 K
Ambient diffraction temperature	291.15 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	0.0375
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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