Information card for entry 4029457

Structure parameters

• Formula: C18 H18 F N5 O3
• Calculated formula: C18 H18 F N5 O3
• SMILES: Fc1ccc(NC(=O)N2N=c3n(cc(N(=O)=O)cc3)C2C2CCCC2)cc1
• Title of publication: Synthesis of diverse nitrogen-enriched heterocyclic scaffolds using a suite of tunable one-pot multicomponent reactions.
• Authors of publication: Martinez-Ariza, Guillermo; Ayaz, Muhammad; Medda, Federico; Hulme, Christopher
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5153 - 5162
• a: 21.4045 ± 0.0017 Å
• b: 9.0833 ± 0.0008 Å
• c: 17.5993 ± 0.0013 Å
• α: 90°
• β: 94.482 ± 0.002°
• γ: 90°
• Cell volume: 3411.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No