Information card for entry 7126329

Structure parameters

• Common name: amc873.1_150K
• Formula: C21 H24 N2 O2 S
• Calculated formula: C21 H24 N2 O2 S
• SMILES: [C@@]1([C@]2(CN2[C@@H](c2ccccc2)N1)c1ccccc1)(CCSC)C(=O)OC.[C@]1([C@@]2(CN2[C@H](c2ccccc2)N1)c1ccccc1)(CCSC)C(=O)OC
• 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: 6.9644 ± 0.0003 Å
• b: 11.4537 ± 0.0005 Å
• c: 11.8747 ± 0.0005 Å
• α: 97.514 ± 0.003°
• β: 97.294 ± 0.003°
• γ: 93.446 ± 0.003°
• Cell volume: 928.65 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No