Information card for entry 7150879

Structure parameters

• Formula: C28 H23 N O3 S
• Calculated formula: C28 H23 N O3 S
• SMILES: S(=O)(=O)(N1C(=O)C([C@H]1c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: N-Heterocyclic carbene catalysed β-lactam synthesis
• Authors of publication: Duguet, Nicolas; Campbell, Craig D.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1108 - 1113
• a: 6.6262 ± 0.0018 Å
• b: 16.496 ± 0.005 Å
• c: 21.207 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2318 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No