Information card for entry 4036028

Structure parameters

• Formula: C41 H30 N2
• Calculated formula: C41 H30 N2
• SMILES: c12ccccc1c(c[nH]2)[C@H]1[C@H](c2ccccc2)C(=C(c2ccccc2)[C@@H]1c1c2ccccc2[nH]c1)C#Cc1ccccc1.c12ccccc1c(c[nH]2)[C@@H]1[C@@H](c2ccccc2)C(=C(c2ccccc2)[C@H]1c1c2ccccc2[nH]c1)C#Cc1ccccc1
• 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: 9.1373 ± 0.0013 Å
• b: 18.993 ± 0.003 Å
• c: 18.606 ± 0.002 Å
• α: 90°
• β: 100.289 ± 0.004°
• γ: 90°
• Cell volume: 3177 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1142
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No