Information card for entry 4036289

Structure parameters

• Formula: C34 H35 N2 O5 S2
• Calculated formula: C34 H35 N2 O5 S2
• SMILES: S(=O)(=O)([C@H]1[C@@H](N[C@@]2([C@@H]1S(=O)(=O)c1ccccc1)C(=O)NC[C@H]2c1ccccc1)c1ccccc1)c1ccccc1.CCCCCC
• Title of publication: Enantiodivergent Synthesis of Bis-Spiropyrrolidines via Sequential Interrupted and Completed (3 + 2) Cycloadditions.
• Authors of publication: Conde, Egoitz; Rivilla, Iván; Larumbe, Amaia; Cossío, Fernando P
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11755 - 11767
• a: 13.0236 ± 0.0005 Å
• b: 20.7843 ± 0.0016 Å
• c: 22.7086 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6146.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1652
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No