Information card for entry 7155873

Structure parameters

• Formula: C17 H26 N2 O5 S
• Calculated formula: C17 H26 N2 O5 S
• SMILES: S1(=O)(=O)CCC2(CC1)[C@H]1[C@@H](N3C(C=C(O3)C(C)(C)C)=N2)[C@@H]([C@@H](C1)O)O.S1(=O)(=O)CCC2(CC1)[C@@H]1[C@H](N3C(C=C(O3)C(C)(C)C)=N2)[C@H]([C@H](C1)O)O
• Title of publication: Novel spirocyclic systems via multicomponent aza-Diels‒Alder reaction
• Authors of publication: Llona-Minguez, Sabin; Throup, Adam; Steiner, Emilie; Lightowler, Molly; Van der Haegen, Sandra; Homan, Evert; Eriksson, Lars; Stenmark, Pål; Jenmalm-Jensen, Annika; Helleday, Thomas
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 15.5689 ± 0.0012 Å
• b: 10.3588 ± 0.0006 Å
• c: 11.1945 ± 0.0007 Å
• α: 90°
• β: 92.692 ± 0.006°
• γ: 90°
• Cell volume: 1803.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No