Information card for entry 7129594

Structure parameters

• Formula: C27 H26 N4 O4 S2
• Calculated formula: C27 H26 N4 O4 S2
• SMILES: c1ccccc1CN(c1c2c(c3c(cccc3)n1)[nH]c(c2)N(Cc1ccccc1)S(=O)(=O)C)S(=O)(=O)C
• Title of publication: Synergetic copper/zinc catalysis: synthesis of aryl/heteroaryl-fused 1H-pyrrolo[3,2-c]pyridines
• Authors of publication: Gayyur,; Choudhary, Shivani; Kant, Ruchir; Ghosh, Nayan
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.834 ± 0.0003 Å
• b: 13.5204 ± 0.0003 Å
• c: 16.9352 ± 0.0004 Å
• α: 90.411 ± 0.001°
• β: 91.321 ± 0.001°
• γ: 97.818 ± 0.001°
• Cell volume: 2683.59 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No