Information card for entry 7115627

Structure parameters

• Formula: C49.5 H42 Cl4.5 N1.5 O6 S3
• Calculated formula: C35 H26 Cl12 N O4 S2
• Title of publication: Tandem Michael addition/imine isomerization/intramolecular [3+2] cycloaddition for the regiospecific synthesis of cyclohepta[b]pyrroles
• Authors of publication: Yu Zhang; Ling Pan; Xianxiu Xu; Hongmei Luo; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11039
• a: 10.069 ± 0.005 Å
• b: 13.141 ± 0.005 Å
• c: 18.165 ± 0.005 Å
• α: 110.735 ± 0.005°
• β: 93.826 ± 0.005°
• γ: 107.061 ± 0.005°
• Cell volume: 2109.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1848
• Residual factor for significantly intense reflections: 0.1443
• Weighted residual factors for significantly intense reflections: 0.3967
• Weighted residual factors for all reflections included in the refinement: 0.4431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.588
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No