Crystallography Open Database

Information card for entry 1554187

Preview

Coordinates	1554187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H35 B N2 O4 S
Calculated formula	C24 H35 B N2 O4 S
SMILES	[C@H](B1OC(C(O1)(C)C)(C)C)([C@@H](c1ccccc1)NS(=O)(=O)N(C)C)CCc1ccccc1
Title of publication	Improved Synthesis of β-Aminoboronate Esters via Copper-Catalyzed Diastereo- and Enantioselective Addition of 1,1-Diborylalkanes to Acyclic Arylaldimines
Authors of publication	Kim, Jeongho; Hwang, Chiwon; Kim, Youngmin; Cho, Seung Hwan
Journal of publication	Organic Process Research & Development
Year of publication	2019
Journal volume	23
Journal issue	8
Pages of publication	1663
a	11.4365 ± 0.0008 Å
b	7.5623 ± 0.0005 Å
c	15.4088 ± 0.0011 Å
α	90°
β	110.202 ± 0.002°
γ	90°
Cell volume	1250.67 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236749 (current)	2019-11-24	cif/ Adding structures of 1554187 via cif-deposit CGI script.	1554187.cif