Information card for entry 1560150

Structure parameters

• Formula: C65 H80 Cl N6 O6
• Calculated formula: C65 H80 Cl N6 O6
• Title of publication: Cyclization of interlocked fumaramides into β-lactams: experimental and computational mechanistic assessment of the key intercomponent proton transfer and the stereocontrolling active pocket.
• Authors of publication: Martinez-Cuezva, Alberto; Pastor, Aurelia; Marin-Luna, Marta; Diaz-Marin, Carmen; Bautista, Delia; Alajarin, Mateo; Berna, Jose
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 747 - 756
• a: 12.0771 ± 0.0006 Å
• b: 13.4199 ± 0.0006 Å
• c: 18.1881 ± 0.0009 Å
• α: 75.562 ± 0.002°
• β: 80.992 ± 0.002°
• γ: 87.013 ± 0.002°
• Cell volume: 2819.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No