Information card for entry 1512582

Structure parameters

• Formula: C33 H31 Br N2 O10 S
• Calculated formula: C33 H31 Br N2 O10 S
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@@]3([C@H]([C@@H]([C@H](C2)C(=O)OC)C(=O)N2C(=O)OCC2)N(c2c3cccc2)S(=O)(=O)c2ccc(cc2)OC)C)cc1
• Title of publication: Chiral Holmium Complex-Catalyzed Diels‒Alder Reaction of Silyloxyvinylindoles: Stereoselective Synthesis of Hydrocarbazoles
• Authors of publication: Harada, Shinji; Morikawa, Takahiro; Nishida, Atsushi
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5314
• a: 7.7991 ± 0.0019 Å
• b: 10.857 ± 0.003 Å
• c: 37.346 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3162.3 ± 1.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No