Information card for entry 7239051

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-6-(methylamino)-5-nitro-2-phenyl- 4H-pyran-3-carbonitrile
• Formula: C19 H14 Br N3 O3
• Calculated formula: C19 H14 Br N3 O3
• Title of publication: A one-pot three-component domino protocol for the synthesis of penta-substituted 4H-pyrans
• Authors of publication: Sivakumar, Sathiyamoorthi; Kanchithalaivan, Selvaraj; Kumar, Raju Ranjith
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 32
• Pages of publication: 13357
• a: 7.8668 ± 0.0002 Å
• b: 15.1461 ± 0.0003 Å
• c: 15.4604 ± 0.0004 Å
• α: 77.883 ± 0.001°
• β: 89.983 ± 0.001°
• γ: 78 ± 0.001°
• Cell volume: 1759.92 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No