Information card for entry 4023821

Structure parameters

• Chemical name: 3-Benzenesulfonyl-7-methyl-1-phenyl-2a,3,4,4a,5,7b- hexahydro-1H-1,3-diaza-cyclobut[e]indene-2,6-dione
• Formula: C23 H22 N2 O4 S
• Calculated formula: C23 H22 N2 O4 S
• SMILES: [C@@H]12[C@H](C3=C(C(=O)C[C@@H]3CN2S(=O)(=O)c2ccc(cc2)C)C)N(C1=O)c1ccccc1.[C@H]12[C@@H](C3=C(C(=O)C[C@H]3CN2S(=O)(=O)c2ccc(cc2)C)C)N(C1=O)c1ccccc1
• 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: 8.0604 ± 0.0003 Å
• b: 8.3944 ± 0.0003 Å
• c: 16.6281 ± 0.0008 Å
• α: 97.111 ± 0.002°
• β: 92.414 ± 0.001°
• γ: 112.811 ± 0.002°
• Cell volume: 1024.12 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No