Information card for entry 7239670

Structure parameters

• Chemical name: 2-amino-4-(3-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
• Formula: C16 H13 N3 O4
• Calculated formula: C16 H13 N3 O4
• Title of publication: A cytochrome c-urea functionalized dipeptide conjugate: an efficient HBD framework to synthesize 4H-pyrans via one-pot multicomponent reaction
• Authors of publication: Saini, Sanjeev; Mayank,; Kaur, Navneet; Singh, Narinder
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 956 - 968
• a: 9.0134 ± 0.0004 Å
• b: 9.0528 ± 0.0004 Å
• c: 9.6602 ± 0.0005 Å
• α: 70.923 ± 0.002°
• β: 76.94 ± 0.002°
• γ: 75.474 ± 0.002°
• Cell volume: 712.15 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No