Information card for entry 7135057

Structure parameters

• Chemical name: SMB_5_111A
• Formula: C21 H25 N O
• Calculated formula: C21 H25 N O
• Title of publication: Electro-carbo-cyclization of alkyne-, alkene-, and nitrile-tethered α-halocarbonyls.
• Authors of publication: Ghosh, Subhadeep; Biswas, Sumit; Das, Indrajit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 89
• Pages of publication: 17448 - 17451
• a: 9.4002 ± 0.0002 Å
• b: 10.6999 ± 0.0002 Å
• c: 17.6147 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1771.71 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No