Crystallography Open Database

Information card for entry 2238871

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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

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238871.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238871.cif
92189	2014-01-12	cif/ Adding structures of 2238871 via cif-deposit CGI script.	2238871.cif