Crystallography Open Database

Information card for entry 7124804

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Coordinates	7124804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 B O3
Calculated formula	C22 H25 B O3
Title of publication	The Pauson-Khand reaction using alkynylboronic esters: solving a long-standing regioselectivity issue.
Authors of publication	León, Thierry; Fernández, Elena
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	60
Pages of publication	9363 - 9366
a	9.7865 ± 0.0005 Å
b	12.5627 ± 0.0006 Å
c	16.1123 ± 0.0007 Å
α	90.4912 ± 0.0014°
β	102.202 ± 0.0014°
γ	93.6195 ± 0.0014°
Cell volume	1931.82 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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