Information card for entry 1513930

Structure parameters

• Formula: C31 H24 Cl N
• Calculated formula: C31 H24 Cl N
• SMILES: Clc1cc2[C@@H]3[C@H](c4n(c5c(c4c4ccccc4)cc(c(c5)C)C)c2cc1)Cc1c3cccc1.Clc1cc2[C@H]3[C@@H](c4n(c5c(c4c4ccccc4)cc(c(c5)C)C)c2cc1)Cc1c3cccc1
• Title of publication: Three-Component Povarov Reaction-Heteroannulation with Arynes: Synthesis of 5,6-Dihydroindolo[1,2-a]quinolines.
• Authors of publication: Bunescu, Ala; Wang, Qian; Zhu, Jieping
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1756 - 1759
• a: 9.6185 ± 0.0005 Å
• b: 10.2636 ± 0.0007 Å
• c: 12.3384 ± 0.0009 Å
• α: 76.047 ± 0.006°
• β: 78.775 ± 0.005°
• γ: 81.549 ± 0.005°
• Cell volume: 1153.08 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No