Information card for entry 7156217

Structure parameters

• Formula: C60 H50 N2 O14 S3
• Calculated formula: C60 H50 N2 O14 S3
• Title of publication: Synthesis of fused pyrroles containing 4-hydroxycoumarins by regioselective metal-free multicomponent reactions.
• Authors of publication: Mishra, Richa; Jana, Asim; Panday, Anoop Kumar; Choudhury, Lokman H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 3289 - 3302
• a: 20.451 ± 0.002 Å
• b: 29.075 ± 0.003 Å
• c: 9.8797 ± 0.0009 Å
• α: 90°
• β: 103.894 ± 0.002°
• γ: 90°
• Cell volume: 5702.7 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0735
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No