Crystallography Open Database

Information card for entry 1542347

Preview

Coordinates	1542347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 B F3 N
Calculated formula	C22 H23 B F3 N
SMILES	FC(F)(F)c1ccc(C2=Cc3[n](cccc3)[B]32C2CCCC3CCC2)cc1
Title of publication	Pyridyl Directed Catalyst-Free trans-Hydroboration of Internal Alkynes.
Authors of publication	Yuan, Kang; Suzuki, Naoya; Mellerup, Soren K.; Wang, Xiang; Yamaguchi, Shigehiro; Wang, Suning
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	720 - 723
a	10.2818 ± 0.0003 Å
b	13.605 ± 0.0004 Å
c	14.1948 ± 0.0004 Å
α	75.66 ± 0.002°
β	74.772 ± 0.002°
γ	86.297 ± 0.002°
Cell volume	1856.21 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1542347.cif
177440	2016-03-04	cif/ Updating files of 1542347, 1542348, 1542349, 1542350, 1542351 Original log message: Adding full bibliography for 1542347--1542351.cif.	1542347.cif
175380	2016-02-02	cif/ Adding structures of 1542347, 1542348, 1542349, 1542350, 1542351 via cif-deposit CGI script.	1542347.cif