Information card for entry 4025578

Structure parameters

• Formula: C41 H40 N2 O4 S2
• Calculated formula: C41 H40 N2 O4 S2
• SMILES: S(=O)(=O)(n1c2ccccc2c2c1[C@H]1[C@H](N(CCC1)Cc1ccccc1)[C@H]2S(=O)(=O)c1ccc(cc1)C)c1ccccc1.c1(ccccc1)C.S(=O)(=O)(n1c2ccccc2c2c1[C@@H]1[C@@H](N(CCC1)Cc1ccccc1)[C@@H]2S(=O)(=O)c1ccc(cc1)C)c1ccccc1.c1(ccccc1)C
• Title of publication: Conjugate Additions, Aza-Cope, and Dissociative Rearrangements and Unexpected Electrocyclic Ring Closures in the Reactions of 2-(2-Pyrrolidinyl)-Substituted Heteroaromatic Systems with Acetylenic Sulfones
• Authors of publication: Mitchell H. Weston; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5402 - 5405
• a: 10.1 ± 0.002 Å
• b: 13.853 ± 0.004 Å
• c: 15.004 ± 0.004 Å
• α: 66.058 ± 0.011°
• β: 70.468 ± 0.014°
• γ: 70.373 ± 0.013°
• Cell volume: 1758.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No