Information card for entry 1512372

Structure parameters

• Formula: C22 H16 Cl N O
• Calculated formula: C22 H16 Cl N O
• SMILES: Clc1ccc([C@H]2O[C@@H]3N(c4ccccc4C=C3)c3c2cccc3)cc1.Clc1ccc([C@@H]2O[C@H]3N(c4ccccc4C=C3)c3c2cccc3)cc1
• Title of publication: Multicomponent reactions involving arynes, quinolines, and aldehydes.
• Authors of publication: Bhunia, Anup; Porwal, Digvijay; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4620 - 4623
• a: 7.8897 ± 0.0009 Å
• b: 20.511 ± 0.003 Å
• c: 21.318 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3449.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No