Crystallography Open Database

Information card for entry 7160812

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Coordinates	7160812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O3
Calculated formula	C21 H20 O3
Title of publication	Synthesis of hexahydroisobenzofuran-1(3<i>H</i>)-ones <i>via</i> pyridine-boryl radical-catalyzed intramolecular cascade cyclization of alkene-tethered cyclobutyl ketones.
Authors of publication	Yang, Xiao-Ye; Huang, Hua; Wu, Qiong; Tan, Yun-Xuan; Tian, Ping
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	44
Pages of publication	10057 - 10061
a	11.4404 ± 0.0009 Å
b	5.6542 ± 0.0004 Å
c	13.137 ± 0.0009 Å
α	90°
β	103.208 ± 0.006°
γ	90°
Cell volume	827.3 ± 0.11 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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