Information card for entry 4113613

Structure parameters

• Formula: C44 H36 N3 O5 Re
• Calculated formula: C44 H36 N3 O5 Re
• SMILES: [Re]1([n]2ccccc2c2[n]1cccc2)(N1C(=O)C(C1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Synthesis of β-Lactams from a N-Rhenaimine: Effect of the Transition Metal on the Energetic Profile of the Staudinger Reaction
• Authors of publication: Eva Hevia; Julio Pérez; Víctor Riera; Daniel Miguel; Pablo Campomanes; M. Isabel Menéndez; Tomás L. Sordo; Santiago García-Granda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3706 - 3707
• a: 16.7859 ± 0.0001 Å
• b: 19.0409 ± 0.0002 Å
• c: 22.9624 ± 0.0002 Å
• α: 90°
• β: 100.215 ± 0.0005°
• γ: 90°
• Cell volume: 7222.87 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No