Crystallography Open Database

Information card for entry 7115419

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Coordinates	7115419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Br N O4
Calculated formula	C27 H24 Br N O4
Title of publication	Allylic sp3 C-H borylation of alkenes via allyl-Pd intermediates: an efficient route to allylboronates
Authors of publication	Hong-Ping Deng; Lars Eriksson; Kalman J. Szabo
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	9207
a	12.0177 ± 0.0003 Å
b	6.57341 ± 0.00014 Å
c	15.9929 ± 0.0005 Å
α	90°
β	110.393 ± 0.003°
γ	90°
Cell volume	1184.21 ± 0.06 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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