Crystallography Open Database

Information card for entry 1540516

Preview

Coordinates	1540516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 B Cl3 F6 N2 O5
Calculated formula	C24 H18 B Cl3 F6 N2 O5
SMILES	ClC(Cl)Cl.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B]1(OC(=O)c2c(C(=O)O1)cccc2)[O]=n1ccc(N(C)C)cc1
Title of publication	Boronic acid‒DMAPO cooperative catalysis for dehydrative condensation between carboxylic acids and amines
Authors of publication	Ishihara, Kazuaki; Lu, Yanhui
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1276
a	10.3672 ± 0.0014 Å
b	15.451 ± 0.002 Å
c	17.504 ± 0.002 Å
α	84.827 ± 0.006°
β	78.441 ± 0.005°
γ	86.992 ± 0.006°
Cell volume	2734.1 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540516.cif
175908	2016-02-04	cif/ Updating files of 1540516 Original log message: Adding full bibliography for 1540516.cif.	1540516.cif
170190	2015-11-07	cif/ Adding structures of 1540516 via cif-deposit CGI script.	1540516.cif