Information card for entry 7158677

Structure parameters

• Formula: C27 H23 N3 O3 S
• Calculated formula: C27 H23 N3 O3 S
• SMILES: S(=O)(=O)(n1c(c(c(c1N)C#N)C(=O)c1ccc(cc1)C)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: A synthesis of 2-amino-3-cyanopyrroles from terminal alkynes, sulfonyl azides and phenacylmalononitriles
• Authors of publication: Yavari, Issa; Ghorbanzadeh , Meysam; Akbarzadeh, Somayeh
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 17.402 ± 0.004 Å
• b: 11.109 ± 0.002 Å
• c: 25.127 ± 0.01 Å
• α: 90°
• β: 101.82 ± 0.03°
• γ: 90°
• Cell volume: 4755 ± 2 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No