Crystallography Open Database

Information card for entry 4519306

4519305 << 4519306 >> 4519307

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Coordinates	4519306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 N3 O8
Calculated formula	C36 H35 N3 O8
Title of publication	Cu-Catalyzed Intermolecular γ-Site C–H Amination of Cyclohexenone Derivatives: The Benefit of Bifunctional Ligands
Authors of publication	Zhao, Xin; Yang, Fang; Zou, Shao-Yu; Zhou, Qian-Qian; Chen, Zi-Sheng; Ji, Kegong
Journal of publication	ACS Catalysis
Year of publication	2022
Pages of publication	1732 - 1741
a	6.8134 ± 0.0005 Å
b	14.9283 ± 0.0008 Å
c	16.487 ± 0.0009 Å
α	87.748 ± 0.004°
β	78.963 ± 0.005°
γ	79.267 ± 0.005°
Cell volume	1617.11 ± 0.18 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0994
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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

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