Crystallography Open Database

Information card for entry 1577432

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Coordinates	1577432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 N2 O6
Calculated formula	C27 H24 N2 O6
Title of publication	Pd-catalyzed regio- and enantioselective allylation of cyclic allylboronates
Authors of publication	Zhang, Cheng; Popov, Roman; Leforestier, Baptiste; Besnard, Céline; Mazet, Clement
Journal of publication	Chemical Science
Year of publication	2026
a	6.73693 ± 0.00007 Å
b	21.9971 ± 0.0003 Å
c	7.83072 ± 0.00009 Å
α	90°
β	94.2746 ± 0.001°
γ	90°
Cell volume	1157.23 ± 0.02 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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