Information card for entry 1515473

Structure parameters

• Formula: C18 H21 N3 O2 S
• Calculated formula: C18 H21 N3 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](CCC)c1cnc2ccccn12
• Title of publication: Asymmetric organocatalytic [3 + 2]-annulation strategy for the synthesis of N-fused heteroaromatic compounds
• Authors of publication: Albrecht, Łukasz; Albrecht, Anna; Ransborg, Lars Krogager; Jørgensen, Karl Anker
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 1273
• a: 7.7381 ± 0.0004 Å
• b: 7.317 ± 0.0004 Å
• c: 14.5532 ± 0.0008 Å
• α: 90°
• β: 91.323 ± 0.002°
• γ: 90°
• Cell volume: 823.78 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No