Information card for entry 1543831

Structure parameters

• Formula: C36 H24 Cl4 N O0
• Calculated formula: C36 H24 Cl4 N
• SMILES: Clc1ccc(cc1)c1nc(c2c(c1c1ccc(Cl)cc1)cccc2)c1cc2ccccc2c2ccccc12.ClCCl
• Title of publication: Redox-Divergent Hydrogen-Retentive or Hydrogen-Releasing Synthesis of 3,4-Dihydroisoquinolines or Isoquinolines.
• Authors of publication: He, Ke-Han; Zhang, Wei-Dong; Yang, Ming-Yu; Tang, Kai-Li; Qu, Mengnan; Ding, You-Song; Li, Yang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2840 - 2843
• a: 9.2698 ± 0.0011 Å
• b: 12.7098 ± 0.0014 Å
• c: 14.3453 ± 0.0015 Å
• α: 74.173 ± 0.007°
• β: 75.883 ± 0.007°
• γ: 79.171 ± 0.007°
• Cell volume: 1563.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1651
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2923
• Weighted residual factors for all reflections included in the refinement: 0.3334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No