Crystallography Open Database

Information card for entry 1520306

1520305 << 1520306 >> 1520307

Preview

Coordinates	1520306.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JR2068S3M
Formula	C12 H19 N O3
Calculated formula	C12 H19 N O3
SMILES	O[C@]([C@@H](C=C)C)(C(=O)C(=O)N1CCCC1)C.O[C@@]([C@H](C=C)C)(C(=O)C(=O)N1CCCC1)C
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	11.0623 ± 0.0004 Å
b	9.4884 ± 0.0004 Å
c	11.6015 ± 0.0005 Å
α	90°
β	90.961 ± 0.004°
γ	90°
Cell volume	1217.56 ± 0.09 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	0.0511
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1520306.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.	1520306.cif