Crystallography Open Database

Information card for entry 4518407

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Coordinates	4518407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 B0 F0 N O2
Calculated formula	C25 H25 N O2
Title of publication	Construction of Protoberberine Alkaloid Core through Palladium Carbene Bridging C‒H Bond Functionalization and Pyridine Dearomatization
Authors of publication	Xin, Luoting; Wan, Wan; Yu, Yinghua; Wan, Qiuling; Ma, Liyao; Huang, Xueliang
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	1570 - 1577
a	7.1212 ± 0.00006 Å
b	13.75566 ± 0.00014 Å
c	18.96034 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	1857.29 ± 0.03 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 K
Number of distinct elements	6
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	0.0287
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.3415 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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