Crystallography Open Database

Information card for entry 1542644

Preview

Coordinates	1542644.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1e
Formula	C25 H23 B F2 N2 O
Calculated formula	C25 H23 B F2 N2 O
SMILES	[B]1(F)(F)[n]2c(ccc2=C(c2cccn12)c1c(cc(cc1C)C)C)c1ccc(cc1)OC
Title of publication	Metal-Free Direct α-Selective Arylation of Boron Dipyrromethenes via Base-Mediated C-H Functionalization.
Authors of publication	Zhou, Xin; Wu, Qinghua; Yu, Yang; Yu, Changjiang; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	736 - 739
a	17.9538 ± 0.0017 Å
b	8.2467 ± 0.0008 Å
c	14.4494 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2139.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
177299 (current)	2016-03-04	cif/ Adding structures of 1542643, 1542644, 1542645 via cif-deposit CGI script.	1542644.cif