Crystallography Open Database

Information card for entry 4132335

Preview

Coordinates	4132335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Br O2
Calculated formula	C13 H17 Br O2
Title of publication	Desymmetrization of meso-Dibromocycloalkenes through Copper(I)-Catalyzed Asymmetric Allylic Substitution with Organolithium Reagents.
Authors of publication	Goh, Shermin S.; Guduguntla, Sureshbabu; Kikuchi, Takashi; Lutz, Martin; Otten, Edwin; Fujita, Makoto; Feringa, Ben L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7052 - 7055
a	13.6584 ± 0.0011 Å
b	5.684 ± 0.0005 Å
c	16.1484 ± 0.0014 Å
α	90°
β	109.058 ± 0.006°
γ	90°
Cell volume	1184.95 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0193
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
242319 (current)	2019-11-26	cif/ Adding structures of 4132335 via cif-deposit CGI script.	4132335.cif