Information card for entry 7158377

Structure parameters

• Formula: C19 H22 N4 O
• Calculated formula: C19 H22 N4 O
• SMILES: O=C(N(/N=C/c1c(cccc1)C)C)N(/N=C/c1c(cccc1)C)C
• Title of publication: Enhanced synthesis of oxo-verdazyl radicals bearing sterically-and electronically-diverse C3-substituents.
• Authors of publication: Fuller, Rebecca O.; Taylor, Madeleine R.; Duggin, Margot; Bissember, Alex C.; Canty, Allan J.; Judd, Martyna M.; Cox, Nicholas; Moggach, Stephen A.; Turner, Gemma F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10120 - 10138
• a: 7.5838 ± 0.0001 Å
• b: 9.8117 ± 0.0001 Å
• c: 12.8968 ± 0.0001 Å
• α: 102.553 ± 0.001°
• β: 92.841 ± 0.001°
• γ: 111.32 ± 0.001°
• Cell volume: 863.837 ± 0.018 ų
• Cell temperature: 101 ± 1 K
• Ambient diffraction temperature: 101 ± 1 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: 0.0342
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No