Information card for entry 7159716

Structure parameters

• Formula: C29 H29 N3 O3 S
• Calculated formula: C29 H29 N3 O3 S
• Title of publication: Nitrile stabilized synthesis of pyrrolidine and piperidine derivatives <i>via</i> tandem alkynyl aza-Prins-Ritter reactions.
• Authors of publication: Shit, Sudip; Choudhury, Chinmayee; Saikia, Anil K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 568 - 578
• a: 22.29 ± 0.002 Å
• b: 11.2327 ± 0.0011 Å
• c: 22.56 ± 0.002 Å
• α: 90°
• β: 108.847 ± 0.003°
• γ: 90°
• Cell volume: 5345.7 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No