Information card for entry 7157461

Structure parameters

• Formula: C27 H33 N O
• Calculated formula: C27 H33 N O
• SMILES: c1(cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(c1ccccc1)Cc1ccccn1
• Title of publication: Base-promoted 1,6-conjugate addition of alkylazaarenes to para-quinone methides.
• Authors of publication: Rayaroth, Amritha; Singh, Rajat Kumar; A V, Kalyanakrishnan; Hari, Krishna; Kaliyamoorthy, Alagiri
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3354 - 3359
• a: 9.317 ± 0.0009 Å
• b: 18.704 ± 0.002 Å
• c: 13.6865 ± 0.0014 Å
• α: 90°
• β: 93.967 ± 0.004°
• γ: 90°
• Cell volume: 2379.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No