Information card for entry 7115775

Structure parameters

• Formula: C32 H30 N2 O5 S2
• Calculated formula: C32 H30 N2 O5 S2
• SMILES: S(=O)(=O)(n1c2c(cc1[C@]13[C@]4([C@@H]1CC(=O)C=C4)CCN(S(=O)(=O)c1ccc(cc1)C)C3)cccc2)c1ccc(cc1)C.S(=O)(=O)(n1c2c(cc1[C@@]13[C@@]4([C@H]1CC(=O)C=C4)CCN(S(=O)(=O)c1ccc(cc1)C)C3)cccc2)c1ccc(cc1)C
• Title of publication: Synthesis of nitrogen-containing fused-polycyclic compounds from tyramine derivatives using phenol dearomatization and cascade cyclization
• Authors of publication: Takuya Yokosaka; Tetsuhiro Nemoto; Hiroki Nakayama; Naoki Shiga; Yasumasa Hamada
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12775
• a: 11.7659 ± 0.0003 Å
• b: 13.1216 ± 0.0004 Å
• c: 19.8185 ± 0.0005 Å
• α: 103.757 ± 0.0016°
• β: 92.1867 ± 0.0016°
• γ: 107.097 ± 0.0015°
• Cell volume: 2821.3 ± 0.14 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No