Information card for entry 4038519

Structure parameters

• Formula: C31 H27 Cl N2 O2
• Calculated formula: C31 H27 Cl 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: 21.532 ± 0.002 Å
• b: 8.0393 ± 0.0007 Å
• c: 29.212 ± 0.003 Å
• α: 90°
• β: 99.5823 ± 0.0015°
• γ: 90°
• Cell volume: 4986.1 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0965
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No