Crystallography Open Database

Information card for entry 7154385

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Structure parameters

Formula	C20 H17 N S
Calculated formula	C20 H17 N S
Title of publication	One-pot catalytic asymmetric borylation of unsaturated aldehyde-derived imines; functionalisation to homoallylic boronate carboxylate ester derivatives.
Authors of publication	Pujol, Alba; Calow, Adam D. J.; Batsanov, Andrei S.; Whiting, Andrew
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	18
Pages of publication	5122 - 5130
a	6.04042 ± 0.00015 Å
b	11.6602 ± 0.0003 Å
c	12.1628 ± 0.0002 Å
α	99.3522 ± 0.0019°
β	98.908 ± 0.0019°
γ	101.371 ± 0.002°
Cell volume	813.07 ± 0.03 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0468
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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