Information card for entry 4025577

Structure parameters

• Formula: C35 H34 N2 O2 S
• Calculated formula: C35 H34 N2 O2 S
• SMILES: S(=O)(=O)(C1=CN(CCCC1c1n(c2ccccc2c1)Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)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: 16.7482 ± 0.0006 Å
• b: 6.0229 ± 0.0002 Å
• c: 27.9916 ± 0.0008 Å
• α: 90°
• β: 96.619 ± 0.002°
• γ: 90°
• Cell volume: 2804.77 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1359
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No