Information card for entry 4027624

Structure parameters

• Formula: C37 H27 N
• Calculated formula: C37 H27 N
• SMILES: n1(c2c(c(C3(c4ccccc4c4ccccc34)C#Cc3ccccc3)c1c1ccccc1)cccc2)CC
• 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: 17.6833 ± 0.001 Å
• b: 8.4181 ± 0.0004 Å
• c: 18.4664 ± 0.0009 Å
• α: 90°
• β: 101.609 ± 0.005°
• γ: 90°
• Cell volume: 2692.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No