Information card for entry 4515756

Structure parameters

• Formula: C22 H22 N4 O
• Calculated formula: C22 H22 N4 O
• SMILES: O=C(N1N2[C@@H](n3nc(cc3C1)c1ccccc1)CCCC2)c1ccccc1
• Title of publication: Catalyst Choice for Highly Enantioselective [3 + 3]-Cycloaddition of Enoldiazocarbonyl Compounds
• Authors of publication: Marichev, Kostiantyn O.; Adly, Frady G.; Carranco, Alejandra M.; Garcia, Estevan C.; Arman, Hadi; Doyle, Michael P.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 10392
• a: 6.4088 ± 0.0002 Å
• b: 7.0686 ± 0.0002 Å
• c: 19.8625 ± 0.0005 Å
• α: 90°
• β: 93.865 ± 0.002°
• γ: 90°
• Cell volume: 897.75 ± 0.04 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No