Crystallography Open Database

Information card for entry 1520309

1520308 << 1520309 >> 1520310

Preview

Coordinates	1520309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 B F2 N O3
Calculated formula	C12 H18 B F2 N O3
SMILES	F[B]1(F)O[C@@]([C@@H](C=C)C)(C(=O)C)C(=[O]1)N1CCCC1.F[B]1(F)O[C@]([C@H](C=C)C)(C(=O)C)C(=[O]1)N1CCCC1
Title of publication	α-Crotyl-α-difluoroboranyloxy-amides: Structure and Reactivity of Isolable Intermediates in Stereospecific α-Ketol Rearrangements.
Authors of publication	Roßbach, Jan; Harms, Klaus; Koert, Ulrich
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3122 - 3125
a	14.7772 ± 0.0013 Å
b	11.1085 ± 0.001 Å
c	16.6848 ± 0.0013 Å
α	90°
β	92.405 ± 0.004°
γ	90°
Cell volume	2736.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1921
Weighted residual factors for all reflections included in the refinement	0.2043
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
141402 (current)	2015-07-09	cif/ Updating files of 1520305, 1520306, 1520307, 1520308, 1520309, 1520310, 1520311, 1520312, 1520313, 1520314, 1520315, 1520316, 1520317, 1520318, 1520319 Original log message: Adding full bibliography for 1520305--1520319.cif.	1520309.cif
138088	2015-06-05	cif/ Adding structures of 1520305, 1520306, 1520307, 1520308, 1520309, 1520310, 1520311, 1520312, 1520313, 1520314, 1520315, 1520316, 1520317, 1520318, 1520319 via cif-deposit CGI script.	1520309.cif