Information card for entry 7134189

Structure parameters

• Formula: C26 H31 N3 O3 S
• Calculated formula: C26 H31 N3 O3 S
• Title of publication: HFIP-mediated cascade aminomethylation and intramolecular cyclization of allenamides with <i>N</i>,<i>O</i>-acetals to access tetrahydro-β-carboline derivatives.
• Authors of publication: Chaudhary, Dhananjay; Maurya, Chandra Shekhar; Unnikrishnan, Urmila; Kuram, Malleswara Rao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 14
• Pages of publication: 2981 - 2984
• a: 12.6627 ± 0.0002 Å
• b: 15.3055 ± 0.0002 Å
• c: 12.8279 ± 0.0002 Å
• α: 90°
• β: 101.373 ± 0.002°
• γ: 90°
• Cell volume: 2437.34 ± 0.07 ų
• Cell temperature: 291.86 ± 0.1 K
• Ambient diffraction temperature: 291.86 ± 0.1 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: 0.05
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No