Crystallography Open Database

Information card for entry 1520317

1520316 << 1520317 >> 1520318

Preview

Coordinates	1520317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 Br O4
Calculated formula	C8 H11 Br O4
SMILES	CC(=O)[C@@]1([C@H]([C@@H](CBr)OC1=O)C)O.CC(=O)[C@]1([C@@H]([C@H](CBr)OC1=O)C)O
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	8.8688 ± 0.0004 Å
b	18.0772 ± 0.0008 Å
c	6.0396 ± 0.0003 Å
α	90°
β	94.753 ± 0.003°
γ	90°
Cell volume	964.96 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1520317.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.	1520317.cif