Information card for entry 7153068

Structure parameters

• Common name: t2-132
• Formula: C25 H22 F N5 O2
• Calculated formula: C25 H22 F N5 O2
• SMILES: Fc1ccc(CN2C(c3n(nnn3)c3c(cccc3C)C)c3ccccc3OCC2=O)cc1
• Title of publication: Bifunctional building blocks in the Ugi-azide condensation reaction: a general strategy toward exploration of new molecular diversity.
• Authors of publication: Gunawan, Steven; Hulme, Christopher
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 6036 - 6046
• a: 13.5092 ± 0.0005 Å
• b: 8.1592 ± 0.0003 Å
• c: 19.6436 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2165.2 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No