Crystallography Open Database

Information card for entry 1520311

1520310 << 1520311 >> 1520312

Preview

Coordinates	1520311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 B F2 N O4
Calculated formula	C12 H18 B F2 N O4
SMILES	[B]1(O[C@]([C@H](C=C)C)(C(=O)C)C(N2CCOCC2)=[O]1)(F)F.[B]1(O[C@@]([C@@H](C=C)C)(C(=O)C)C(N2CCOCC2)=[O]1)(F)F
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	11.3963 ± 0.0005 Å
b	11.7254 ± 0.0005 Å
c	12.5468 ± 0.0006 Å
α	74.986 ± 0.004°
β	64.116 ± 0.003°
γ	64.237 ± 0.003°
Cell volume	1353.47 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1520311.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.	1520311.cif