Information card for entry 4038520

Structure parameters

• Formula: C31 H27 Br N2 O2
• Calculated formula: C31 H27 Br N2 O2
• Title of publication: Regio- and Diastereoselective Indium-Catalyzed Conia-Ene Reaction of <i>ortho</i>-Alkynyl Diketopiperazines to Access Fused Diketopiperazinoindolines.
• Authors of publication: Tejeneki, Hossein Zahedian; Nikbakht, Ali; Balalaie, Saeed; Rominger, Frank
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8544 - 8552
• a: 15.5188 ± 0.001 Å
• b: 21.4989 ± 0.0013 Å
• c: 7.5658 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2524.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.1195
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No