Information card for entry 7157791

Structure parameters

• Formula: C28 H30 N2
• Calculated formula: C28 H30 N2
• SMILES: c1ccccc1[C@@H](C)N1CC2=C(C=CC3=C(C=C2)CN(C3)[C@@H](c2ccccc2)C)C1
• Title of publication: Which isomer is it, 1,2,5,6- or 1,4,5,8-tetrasubstituted cycloocta-1,3,5,7-tetraene? Synthesis of symmetrically tetrasubstituted cycloocta-1,3,5,7-tetraene derivatives
• Authors of publication: Gadigennavar, Savita; Ranganathan, Madhav; Sankararaman, Sethuraman
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 9284 - 9291
• a: 6.859 ± 0.0005 Å
• b: 17.0662 ± 0.0011 Å
• c: 19.6709 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2302.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No