Information card for entry 1512205

Structure parameters

• Formula: C36 H34 N4
• Calculated formula: C36 H34 N4
• SMILES: [nH]1c2c(CC([C@H](C[C@H]2c2cn(c3c2cccc3)Cc2ccccc2)CC/C=C\CC)(C#N)C#N)c2c1cccc2.[nH]1c2c(CC([C@@H](C[C@@H]2c2cn(c3c2cccc3)Cc2ccccc2)CC/C=C\CC)(C#N)C#N)c2c1cccc2
• Title of publication: One-Pot Asymmetric Synthesis of Seven-Membered Carbocycles Cyclohepta[b]indoles via a Sequential Organocatalytic Michael/Double Friedel-Crafts Alkylation Reaction.
• Authors of publication: Dange, Nitin S.; Hong, Bor-Cherng; Lee, Chih-Ching; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3914 - 3917
• a: 15.5356 ± 0.0008 Å
• b: 11.3553 ± 0.0006 Å
• c: 16.514 ± 0.0007 Å
• α: 90°
• β: 100.571 ± 0.002°
• γ: 90°
• Cell volume: 2863.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1156
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No