Information card for entry 4517407

Structure parameters

• Formula: C17 H23 N3 O3 S
• Calculated formula: C17 H23 N3 O3 S
• SMILES: S(=O)(=O)(N/N=C([C@H]1CCC(=O)N2CCC[C@H]12)\C)c1ccc(cc1)C
• Title of publication: Rh-Catalyzed Hydroformylation-Initiated Bicyclization: Construction of Azabicyclic Systems.
• Authors of publication: Chiou, Wen-Hua; Hsu, Kuo-Hsun; Huang, Wen-Wei
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 3717 - 3724
• a: 7.9413 ± 0.0013 Å
• b: 7.9555 ± 0.0013 Å
• c: 8.0755 ± 0.0013 Å
• α: 81.685 ± 0.006°
• β: 63.54 ± 0.005°
• γ: 72.764 ± 0.005°
• Cell volume: 436.18 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No