Crystallography Open Database

Information card for entry 7154747

Preview

Coordinates	7154747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H12 F3 N O
Calculated formula	C7 H12 F3 N O
SMILES	FC(F)(F)[C@]1(O)C[C@@H](N)CCC1.FC(F)(F)[C@@]1(O)C[C@H](N)CCC1
Title of publication	Synthesis of dibenzylamino-1-methylcyclohexanol and dibenzylamino-1-trifluoromethylcyclohexanol isomers.
Authors of publication	Jones, D. Heulyn; Bresciani, Stefano; Tellam, James P.; Wojno, Justyna; Cooper, Anthony W. J.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	14
Journal issue	1
Pages of publication	172 - 182
a	8.3916 ± 0.0006 Å
b	10.5116 ± 0.0005 Å
c	9.3538 ± 0.0006 Å
α	90°
β	101.449 ± 0.006°
γ	90°
Cell volume	808.67 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0678
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176190 (current)	2016-02-05	cif/ Updating files of 7154740, 7154741, 7154742, 7154743, 7154744, 7154745, 7154746, 7154747 Original log message: Adding full bibliography for 7154740--7154747.cif.	7154747.cif
161160	2015-10-09	cif/ Adding structures of 7154740, 7154741, 7154742, 7154743, 7154744, 7154745, 7154746, 7154747 via cif-deposit CGI script.	7154747.cif