Crystallography Open Database

Information card for entry 1574576

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Coordinates	1574576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 N6 O4
Calculated formula	C42 H44 N6 O4
Title of publication	N-Heterocyclic carbene-catalyzed enantioselective (dynamic) kinetic resolution for the assembly of inherently chiral macrocycles
Authors of publication	Li, Zhipeng; Zhang, Jingyang; Zhu, Wanmeng; Wang, Tianyi; Tang, Yefeng; Wang, Jian
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	24
Pages of publication	11021 - 11026
a	72.2732 ± 0.0007 Å
b	9.2167 ± 0.0001 Å
c	24.9319 ± 0.0002 Å
α	90°
β	92.577 ± 0.001°
γ	90°
Cell volume	16590.9 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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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