Crystallography Open Database

Information card for entry 4132010

4132009 << 4132010 >> 4132011

Preview

Coordinates	4132010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 Br F6 O2
Calculated formula	C13 H19 Br F6 O2
SMILES	Br[C@H]1C([C@H]([C@](OC(C(F)(F)F)C(F)(F)F)(CC1)C)CO)(C)C.Br[C@@H]1C([C@@H]([C@@](OC(C(F)(F)F)C(F)(F)F)(CC1)C)CO)(C)C
Title of publication	NXS, Morpholine, and HFIP: The Ideal Combination for Biomimetic Haliranium-Induced Polyene Cyclizations.
Authors of publication	Arnold, Andreas M.; Pöthig, Alexander; Drees, Markus; Gulder, Tanja
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	12
Pages of publication	4344 - 4353
a	7.071 ± 0.002 Å
b	21.45 ± 0.008 Å
c	10.258 ± 0.003 Å
α	90°
β	95.885 ± 0.015°
γ	90°
Cell volume	1547.7 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
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
242053 (current)	2019-11-25	cif/ Adding structures of 4132010 via cif-deposit CGI script.	4132010.cif