Crystallography Open Database

Information card for entry 7157343

Preview

Coordinates	7157343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Br2 N2 O6
Calculated formula	C60 H60 Br2 N2 O6
Title of publication	Asymmetric synthesis of dihydrocoumarins via catalytic sequential 1,6-addition/transesterification of α-isocyanoacetates with para-quinone methides.
Authors of publication	Zhao, Mei-Xin; Xiang, Juan; Zhao, Zi-Qiang; Zhao, Xiao-Li; Shi, Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	8
Pages of publication	1637 - 1646
a	9.5271 ± 0.0002 Å
b	15.9359 ± 0.0002 Å
c	18.6928 ± 0.0004 Å
α	81.305 ± 0.001°
β	75.309 ± 0.002°
γ	88.641 ± 0.001°
Cell volume	2713.35 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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