Information card for entry 7157800

Structure parameters

• Formula: C20 H14 Cl N O
• Calculated formula: C20 H14 Cl N O
• SMILES: c1cc2ccccc2c2cc(C)c(C(=O)c3cc(ccc3)Cl)n12
• Title of publication: A formal [3 + 2] annulation reaction of propargyl sulfonium compounds and <i>N</i>-ylides: access to pyrrolo[2,1-<i>a</i>]quinolines, pyrrolo[2,1-<i>a</i>]phthalazines and indolizines.
• Authors of publication: Zheng, Jing; He, Xiaojie; Xu, Hong; Liu, Hua; Yang, Weiran
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 8867 - 8875
• a: 8.0991 ± 0.0003 Å
• b: 10.0866 ± 0.0003 Å
• c: 10.5705 ± 0.0003 Å
• α: 75.779 ± 0.001°
• β: 69.449 ± 0.001°
• γ: 67.461 ± 0.001°
• Cell volume: 740.63 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No