Information card for entry 4505177

Structure parameters

• Formula: C17 H24 N2 O
• Calculated formula: C17 H24 N2 O
• SMILES: Oc1c(cc(n2cncc2)cc1C(C)(C)C)C(C)(C)C
• Title of publication: Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para Aza-Heterocyclic Rings
• Authors of publication: Delen, Zeynep; Xie, Chunping; Hill, Pamela J.; Choi, Jong; Lahti, Paul M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1867
• a: 5.9429 ± 0.0001 Å
• b: 16.9118 ± 0.0003 Å
• c: 15.8675 ± 0.0004 Å
• α: 90°
• β: 94.0831 ± 0.0007°
• γ: 90°
• Cell volume: 1590.72 ± 0.06 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• 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: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No