Crystallography Open Database

Information card for entry 2238871

Preview

Coordinates	2238871.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-[1-(4-Bromophenyl)ethoxy]-2,2,5-trimethyl-4-phenyl-3-azahexane
Formula	C22 H30 Br N O
Calculated formula	C22 H30 Br N O
SMILES	CC([C@@H](N(C(C)(C)C)O[C@H](c1ccc(cc1)Br)C)c1ccccc1)C.CC([C@H](N(C(C)(C)C)O[C@@H](c1ccc(cc1)Br)C)c1ccccc1)C
Title of publication	3-[1-(4-Bromophenyl)ethoxy]-2,2,5-trimethyl-4-phenyl-3-azahexane
Authors of publication	Pitliya, Praveen; Butcher, Ray J.; Karim, A.; Hudrlik, Paul F.; Hudrlik, Anne M.; Raghavan, D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1792 - o1793
a	8.2595 ± 0.0004 Å
b	10.0175 ± 0.0004 Å
c	12.5257 ± 0.0006 Å
α	88.798 ± 0.004°
β	78.824 ± 0.004°
γ	89.22 ± 0.003°
Cell volume	1016.45 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1355
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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