Information card for entry 7126330

Structure parameters

• Common name: amcpyrene_250K
• Formula: C36 H30 N2 O2
• Calculated formula: C36 H30 N2 O2
• SMILES: [C@@H]1(c2ccc3c4c2ccc2c4c(cc3)ccc2)N[C@@]([C@@]2([C@@H](c3ccccc3)N12)c1ccccc1)(C(=O)OCC)C.[C@H]1(c2ccc3c4c2ccc2c4c(cc3)ccc2)N[C@]([C@]2([C@H](c3ccccc3)N12)c1ccccc1)(C(=O)OCC)C
• Title of publication: Catalytic asymmetric synthesis of diazabicyclo[3.1.0]hexanes by 1,3-dipolar cycloaddition of azomethine ylides with azirines.
• Authors of publication: Molina, Alba; Díaz-Tendero, Sergio; Adrio, Javier; Carretero, Juan C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 37
• Pages of publication: 5050 - 5053
• a: 8.9247 ± 0.0004 Å
• b: 9.9994 ± 0.0004 Å
• c: 17.016 ± 0.0008 Å
• α: 90.709 ± 0.003°
• β: 96.541 ± 0.003°
• γ: 116.439 ± 0.002°
• Cell volume: 1347.46 ± 0.11 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.1174
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1524
• 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