Information card for entry 1505554

Structure parameters

• Formula: C24 H24 N2 O5 S
• Calculated formula: C24 H24 N2 O5 S
• SMILES: S(=O)(=O)(n1cc2C(N(CC=Cc3cccc1c23)C(=O)C)CC(=O)OC)c1ccc(cc1)C
• Title of publication: Applications of multicomponent reactions for the synthesis of diverse heterocyclic scaffolds.
• Authors of publication: Sunderhaus, James D.; Dockendorff, Chris; Martin, Stephen F.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4223 - 4226
• a: 11.8531 ± 0.0004 Å
• b: 15.0607 ± 0.0006 Å
• c: 12.8521 ± 0.0006 Å
• α: 90°
• β: 109.452 ± 0.002°
• γ: 90°
• Cell volume: 2163.35 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No