Crystallography Open Database

Information card for entry 4035231

Preview

Coordinates	4035231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.33 H30.33 Cl2.67 F3 N2 O3.33
Calculated formula	C31.3333 H29.6666 Cl2.6667 F3 N2 O3.33333
Title of publication	Bi(OTf)<sub>3</sub>-Catalyzed Diastereoselective One-Pot Synthesis of 1,3-Diamines with Three Continuous Stereogenic Centers.
Authors of publication	Halli, Juliette; Kramer, Philipp; Grimmer, Jennifer; Bolte, Michael; Manolikakes, Georg
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	12007 - 12022
a	27.5889 ± 0.0011 Å
b	27.5889 ± 0.0011 Å
c	21.9252 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	14452.5 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.888
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
226705 (current)	2019-11-11	cif/ Adding structures of 4035230, 4035231, 4035232, 4035233, 4035234, 4035235, 4035236, 4035237, 4035238, 4035239 via cif-deposit CGI script.	4035231.cif