Crystallography Open Database

Information card for entry 4513871

Preview

Coordinates	4513871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 B N O2
Calculated formula	C19 H26 B N O2
SMILES	O1C(C(OB1C[C@@H](c1cc2n(C)ccc2cc1)C=C)(C)C)(C)C
Title of publication	Silver-Assisted, Iridium-Catalyzed Allylation of Bis[(pinacolato)boryl]methane Allows the Synthesis of Enantioenriched Homoallylic Organoboronic Esters
Authors of publication	Zhan, Miao; Li, Ren-Zhe; Mou, Ze-Dong; Cao, Chao-Guo; Liu, Jie; Chen, Yuan-Wei; Niu, Dawen
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	5
Pages of publication	3381
a	9.8601 ± 0.00019 Å
b	17.3729 ± 0.0003 Å
c	10.9482 ± 0.0003 Å
α	90°
β	111.164 ± 0.002°
γ	90°
Cell volume	1748.92 ± 0.07 Å³
Cell temperature	290.85 ± 0.1 K
Ambient diffraction temperature	290.85 ± 0.1 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	0.0486
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4513871.cif
183560	2016-06-17	cif/ Updating files of 4513871 Original log message: Adding full bibliography for 4513871.cif.	4513871.cif
182266	2016-04-28	cif/ Adding structures of 4513871 via cif-deposit CGI script.	4513871.cif