Information card for entry 4036025

Structure parameters

• Formula: C42 H30 Br2 N2
• Calculated formula: C42 H30 Br2 N2
• SMILES: c1(ccc2c(c1)c(c[nH]2)[C@H]1[C@H](c2c[nH]c3ccc(cc23)Br)C(=C(C#Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc(C)cc1)Br.c1(ccc2c(c1)c(c[nH]2)[C@@H]1[C@@H](c2c[nH]c3ccc(cc23)Br)C(=C(C#Cc2ccccc2)[C@H]1c1ccccc1)c1ccc(C)cc1)Br
• 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: 9.4052 ± 0.0004 Å
• b: 12.5506 ± 0.0005 Å
• c: 16.5291 ± 0.0007 Å
• α: 80.422 ± 0.001°
• β: 80.65 ± 0.001°
• γ: 89.993 ± 0.001°
• Cell volume: 1897.62 ± 0.14 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: 0.0526
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No