Information card for entry 7115626

Structure parameters

• Formula: C34 H29 Cl3 N O4 S2
• Calculated formula: C34 H29 Cl3 N O4 S2
• SMILES: S1C(=C2C(=O)C[C@@H](c3ccc(cc3)Cl)C3N[C@@H]([C@H](C=3C2=O)c2ccc(cc2)Cl)c2ccc(Cl)cc2)SCC1.CC(=O)OCC.S1C(=C2C(=O)C[C@H](c3ccc(cc3)Cl)C3N[C@H]([C@@H](C=3C2=O)c2ccc(cc2)Cl)c2ccc(Cl)cc2)SCC1.CC(=O)OCC
• 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: 12.6039 ± 0.0011 Å
• b: 13.6946 ± 0.0012 Å
• c: 18.7475 ± 0.0016 Å
• α: 90°
• β: 96.73 ± 0.002°
• γ: 90°
• Cell volume: 3213.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No