Information card for entry 4027628

Structure parameters

• Formula: C31 H22 I N O
• Calculated formula: C31 H22 I N O
• SMILES: IC1=Cc2c(OC)ccc3n(c(c(C41c1ccccc1c1ccccc41)c23)c1ccccc1)C
• Title of publication: 3-Alkenylation or 3-Alkylation of Indole with Propargylic Alcohols: Construction of 3,4-Dihydrocyclopenta[b]indole and 1,4-Dihydrocyclopenta[b]indole in the Presence of Different Catalysts
• Authors of publication: Li Zhang; Yuanxun Zhu; Guangwei Yin; Ping Lu; Yanguang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9510 - 9520
• a: 9.7999 ± 0.0003 Å
• b: 15.8866 ± 0.0006 Å
• c: 15.9762 ± 0.0006 Å
• α: 90°
• β: 101.335 ± 0.004°
• γ: 90°
• Cell volume: 2438.77 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No