Information card for entry 4112138

Structure parameters

• Formula: C21 H20 Cl N O5 S
• Calculated formula: C21 H20 Cl N O5 S
• SMILES: Clc1ccc(C(=O)C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)C(=O)O[C@H]2CC=C)cc1.Clc1ccc(C(=O)C[C@H]2N(S(=O)(=O)c3ccc(C)cc3)C(=O)O[C@@H]2CC=C)cc1
• Title of publication: One-Pot Synthesis of Nitrogen Heterocycles Initiated by Regio- and Diastereoselective Carbon-Carbon Bond Formation of Bifunctional Carbonyl Compounds
• Authors of publication: Ikuya Shibata; Hirofumi Kato; Nobuaki Kanazawa; Makoto Yasuda; Akio Baba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 466 - 467
• a: 10.425 ± 0.004 Å
• b: 12.133 ± 0.004 Å
• c: 9.693 ± 0.003 Å
• α: 90.18 ± 0.03°
• β: 114.18 ± 0.02°
• γ: 69.15 ± 0.03°
• Cell volume: 1030.5 ± 0.7 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 2.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No