Crystallography Open Database

Information card for entry 4118859

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Coordinates	4118859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 B N2
Calculated formula	C16 H23 B N2
SMILES	C1(N(C=CN1C/C=C/C)c1c(cc(cc1C)C)C)=[BH3]
Title of publication	Asymmetric Rhodium-Directed anti-Markovnikov Regioselective Boracyclopentannulation
Authors of publication	Momar Toure; Olivier Chuzel; Jean-Luc Parrain
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17892 - 17895
a	16.0455 ± 0.0003 Å
b	7.5096 ± 0.0001 Å
c	26.2686 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3165.24 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2264
Weighted residual factors for all reflections included in the refinement	0.2769
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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