Information card for entry 4505180

Structure parameters

• Formula: C18 H23 N2 O
• Calculated formula: C18 H23 N2 O
• SMILES: Oc1c(cc(cc1C(C)(C)C)c1ncccn1)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: 9.9313 ± 0.0002 Å
• b: 11.9628 ± 0.0002 Å
• c: 15.316 ± 0.0003 Å
• α: 95.3533 ± 0.0009°
• β: 106.63 ± 0.001°
• γ: 105.017 ± 0.0008°
• Cell volume: 1656.18 ± 0.06 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No