Information card for entry 2238871

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 ų
• 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 Fobs: No