Crystallography Open Database

Information card for entry 1518635

Preview

Coordinates	1518635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 B F4 N2 O2
Calculated formula	C26 H29 B F4 N2 O2
SMILES	O=C(N[C@@H](c1ccccc1)C)[C@]1(C[C@H](CC1)c1c[nH+]c(OC)cc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Enantioselective Desymmetrization via Carbonyl-Directed Catalytic Asymmetric Hydroboration and Suzuki-Miyaura Cross-Coupling.
Authors of publication	Hoang, Gia L.; Yang, Zhao-Di; Smith, Sean M.; Pal, Rhitankar; Miska, Judy L.; Pérez, Damaris E; Pelter, Libbie S. W.; Zeng, Xiao Cheng; Takacs, James M.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	940 - 943
a	8.447 ± 0.0004 Å
b	16.3195 ± 0.0008 Å
c	17.2927 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2383.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518635.cif
132982	2015-03-04	cif/ Updating files of 1518634, 1518635 Original log message: Adding full bibliography for 1518634--1518635.cif.	1518635.cif
130861	2015-02-04	cif/ Adding structures of 1518635 via cif-deposit CGI script.	1518635.cif