Information card for entry 4023822

Structure parameters

• Chemical name: Benzenesulfonyl-5-methyl-6-oxo-2,3,4,6,7,7a- hexahydro-1H-2-pyrindine-3-carboxylic acid phenylamide
• Formula: C24 H25 Cl3 N2 O4 S
• Calculated formula: C24 H25 Cl3 N2 O4 S
• SMILES: ClC(Cl)Cl.S(=O)(=O)(N1C[C@@H]2CC(=O)C(=C2C[C@H]1C(=O)Nc1ccccc1)C)c1ccc(cc1)C.ClC(Cl)Cl.S(=O)(=O)(N1C[C@H]2CC(=O)C(=C2C[C@@H]1C(=O)Nc1ccccc1)C)c1ccc(cc1)C
• Title of publication: Dicobalt Hexacarbonyl Complexes of Alkynyl Imines in a Sequential Staudinger/Pauson-Khand Process. A Route to New Fused Tricyclic β-Lactams
• Authors of publication: Clarisse Olier; Nadia Azzi; Gérard Gil; Stéphane Gastaldi; Michèle P. Bertrand
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8469 - 8473
• a: 8.8864 ± 0.0001 Å
• b: 16.4396 ± 0.0002 Å
• c: 19.687 ± 0.0003 Å
• α: 90°
• β: 116.558 ± 0.0005°
• γ: 90°
• Cell volume: 2572.57 ± 0.06 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: 0.078
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No