Information card for entry 7135161

Structure parameters

• Formula: C29 H27 N3 O4 S2
• Calculated formula: C29 H27 N3 O4 S2
• Title of publication: Synthesis of pyrrolo[3,4-c]pyridines via metal-free cross-coupling/cyclization cascades of β-ketothioamides with 2aroylmalononitrile at room temperature
• Authors of publication: Yadav, Anup Kumar; Kumar, Vipin; Singh, Saurabh; Samai, Subhasis; Singh, Maya Shankar
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 21.6291 ± 0.0002 Å
• b: 8.6367 ± 0.0001 Å
• c: 30.4166 ± 0.0002 Å
• α: 90°
• β: 94.806 ± 0.001°
• γ: 90°
• Cell volume: 5661.97 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No