Information card for entry 4510219

Structure parameters

• Formula: C42 H41 Br N6 O8 S
• Calculated formula: C42 H41 Br N6 O8 S
• 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: 14.2931 ± 0.0009 Å
• b: 21.7265 ± 0.0013 Å
• c: 14.7749 ± 0.0009 Å
• α: 90°
• β: 111.905 ± 0.001°
• γ: 90°
• Cell volume: 4256.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No