Information card for entry 4036439

Structure parameters

• Formula: C26 H26 N2 O8
• Calculated formula: C26 H26 N2 O8
• SMILES: O=C1N([C@@H](OC(=O)C)c2c1cccc2)[C@@H]1[C@@H](N(C1=O)[C@H](c1ccccc1)COC(=O)C)COC(=O)C
• Title of publication: Approach to Monobactams and Nocardicins via Diastereoselective Kinugasa Reaction.
• Authors of publication: Kabala, Kamil; Grzeszczyk, Barbara; Stecko, Sebastian; Furman, Bartłomiej; Chmielewski, Marek
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12038 - 12046
• a: 9.367 ± 0.01 Å
• b: 9.367 ± 0.01 Å
• c: 49.29 ± 0.09 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3745 ± 9 ų
• Cell temperature: 164 ± 2 K
• Ambient diffraction temperature: 164 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No