Information card for entry 4036027

Structure parameters

• Formula: C45 H36 N2 O2
• Calculated formula: C45 H36 N2 O2
• SMILES: c12ccccc1c1c(c3ccccc3)c3C(=CC(c4c5ccccc5[nH]c4)c3c(c3ccccc3)c1[nH]2)c1ccccc1.CC(=O)OCC
• Title of publication: Synthesis of Polysubstituted Cyclopentene and Cyclopenta[ b]carbazole Analogues from Unsymmetrical 4-Arylidene-3,6-diarylhex-2-en-5-ynal and Indole Derivatives via an Iodine Mediated Electrocyclization Reaction.
• Authors of publication: Bandi, Vijayalakshmi; Kavala, Veerababurao; Konala, Ashok; Hsu, Che-Hao; Villuri, Bharath Kumar; Reddy, Sabbasani Rajasekhara; Lin, LiChun; Kuo, Chun-Wei; Yao, Ching-Fa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3036 - 3044
• a: 11.134 ± 0.002 Å
• b: 12.176 ± 0.003 Å
• c: 13.759 ± 0.003 Å
• α: 83.142 ± 0.007°
• β: 77.79 ± 0.007°
• γ: 67.611 ± 0.008°
• Cell volume: 1684.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1791
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No