Crystallography Open Database

Information card for entry 4102814

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Coordinates	4102814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 B Br O4
Calculated formula	C18 H26 B Br O4
Title of publication	Enantioselective Synthesis of Boron-Substituted Quaternary Carbons by NHC-Cu-Catalyzed Boronate Conjugate Additions to Unsaturated Carboxylic Esters, Ketones, or Thioesters
Authors of publication	Jeannette M. O'Brien; Kang-sang Lee; Amir H. Hoveyda
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10630 - 10633
a	11.0774 ± 0.0002 Å
b	17.1476 ± 0.0003 Å
c	20.9494 ± 0.0004 Å
α	90°
β	102.081 ± 0.001°
γ	90°
Cell volume	3891.22 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0327
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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