Information card for entry 4030077

Structure parameters

• Formula: C34 H28 N2
• Calculated formula: C34 H28 N2
• SMILES: c1ccc2c(c3c(c4c2cccn4)C2([C@H]4[C@H]5C3(c3ccccc3)[C@H](CC5)[C@@H]2CC4)c2ccccc2)n1
• Title of publication: Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System.
• Authors of publication: Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 9970
• a: 12.9576 ± 0.0008 Å
• b: 14.6324 ± 0.0009 Å
• c: 14.6459 ± 0.0016 Å
• α: 99.246 ± 0.004°
• β: 102.984 ± 0.004°
• γ: 113.991 ± 0.003°
• Cell volume: 2371 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No