Information card for entry 1512206

Structure parameters

• Formula: C34 H31 Br Cl2 N4
• Calculated formula: C34 H31 Br Cl2 N4
• SMILES: Brc1cccc2c([C@H]3C[C@H](C(Cc4c5c([nH]c34)cccc5)(C#N)C#N)CCC)cn(c12)Cc1ccccc1.C(Cl)Cl
• 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: 12.0729 ± 0.0006 Å
• b: 9.5122 ± 0.0005 Å
• c: 13.6363 ± 0.0007 Å
• α: 90°
• β: 109.831 ± 0.0011°
• γ: 90°
• Cell volume: 1473.13 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No