Information card for entry 1512207

Structure parameters

• Formula: C33.5 H30 Br Cl N4
• Calculated formula: C33.5 H30 Br Cl N4
• SMILES: Brc1ccc2n(cc([C@@H]3c4[nH]c5c(c4CC([C@@H](C3)CCC)(C#N)C#N)cccc5)c2c1)Cc1ccccc1.C(Cl)Cl.Brc1ccc2n(cc([C@H]3c4[nH]c5c(c4CC([C@H](C3)CCC)(C#N)C#N)cccc5)c2c1)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: 24.5096 ± 0.0014 Å
• b: 12.7187 ± 0.0007 Å
• c: 21.1911 ± 0.0012 Å
• α: 90°
• β: 118.298 ± 0.0012°
• γ: 90°
• Cell volume: 5816.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No