Information card for entry 1545931

Structure parameters

• Formula: C33 H27 Br2 Cl3 D N3 O3
• Calculated formula: C33 H27 Br2 Cl3 N3 O3
• SMILES: Brc1ccc2c(c([nH]c2c1)[C@@]1(n2c([C@@]3(C1)C(=O)N(C)c1c3cccc1)c(c1ccc(Br)cc21)C)C(=O)OCC)C.ClC(Cl)Cl
• Title of publication: Chiral Diphosphine-Palladium-Catalyzed Sequential Asymmetric Double-Friedel-Crafts Alkylation and N-Hemiketalization for Spiro-polycyclic Indole Derivatives.
• Authors of publication: Li, Nai-Kai; Zhang, Jun-Qi; Sun, Bing-Bing; Li, Hai-Yan; Wang, Xing-Wang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1954 - 1957
• a: 16.2687 ± 0.0009 Å
• b: 22.872 ± 0.0012 Å
• c: 9.2415 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3438.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No