Information card for entry 4510218

Structure parameters

• Formula: C40 H35 Br N6 O7
• Calculated formula: C40 H35 Br N6 O7
• SMILES: Brc1ccc2OC(=O)C(=Cc2c1)C(=O)N(c1ccc(cc1)C)C(C(=O)NC1CCCCC1)c1ccccc1OCc1nnn(c1)c1cccc(N(=O)=O)c1
• Title of publication: One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.
• Authors of publication: Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng
• Journal of publication: ACS combinatorial science
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 176 - 183
• a: 12.4676 ± 0.0015 Å
• b: 13.1793 ± 0.0016 Å
• c: 13.4844 ± 0.0016 Å
• α: 63.668 ± 0.002°
• β: 76.613 ± 0.002°
• γ: 78.042 ± 0.002°
• Cell volume: 1917.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1532
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No