Crystallography Open Database

Information card for entry 1519697

1519696 << 1519697 >> 1519698

Preview

Coordinates	1519697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Br F O
Calculated formula	C9 H10 Br F O
SMILES	c1cc(ccc1[C@@](CO)(C)F)Br
Title of publication	A Simple Primary Amine Catalyst for Enantioselective α-Hydroxylations and α-Fluorinations of Branched Aldehydes.
Authors of publication	Witten, Michael R.; Jacobsen, Eric N.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2772 - 2775
a	8.013 ± 0.003 Å
b	5.1662 ± 0.0018 Å
c	10.972 ± 0.004 Å
α	90°
β	93.376 ± 0.005°
γ	90°
Cell volume	453.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0207
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
140290 (current)	2015-07-05	cif/ Updating files of 1519696, 1519697, 1519698 Original log message: Adding full bibliography for 1519696--1519698.cif.	1519697.cif
136855	2015-05-18	cif/ Adding structures of 1519697 via cif-deposit CGI script.	1519697.cif