Information card for entry 4027770

Structure parameters

• Formula: C33 H26 N
• Calculated formula: C33 H26 N
• SMILES: n1(c2ccccc2c(c1)C1=C(CC(=C1c1ccccc1)c1ccccc1)c1ccc(cc1)C)C
• Title of publication: Synthesis of Tetrasubstituted Cyclopentadienes via Palladium-Catalyzed Reaction of (Z)-2-En-4-yn Acetates and N-Methyl Indoles
• Authors of publication: Mei-Jin Zhong; Xiang-Chuan Wang; Hai-Tao Zhu; Jie Hu; Lei Liu; Xue-Yuan Liu; Yong-Min Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10955 - 10961
• a: 10.1773 ± 0.0005 Å
• b: 10.6007 ± 0.0006 Å
• c: 11.9185 ± 0.0006 Å
• α: 69.317 ± 0.005°
• β: 81.261 ± 0.004°
• γ: 88.31 ± 0.004°
• Cell volume: 1188.6 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No