Crystallography Open Database

Information card for entry 7160741

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Coordinates	7160741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H44 O4
Calculated formula	C49 H44 O4
Title of publication	Formation of complex cyclic compounds <i>via</i> a dehydrogenative Diels-Alder reaction.
Authors of publication	Xu, Zhongwei; Lei, Yu; Chang, Meng; Qiang, Ruihua; Hu, Qiong; Hu, Yimin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	41
Pages of publication	9330 - 9335
a	11.4926 ± 0.0003 Å
b	12.0281 ± 0.0003 Å
c	16.1002 ± 0.0005 Å
α	72.269 ± 0.001°
β	75.163 ± 0.001°
γ	73.708 ± 0.001°
Cell volume	1999 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2283
Weighted residual factors for all reflections included in the refinement	0.2618
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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