Information card for entry 4036436

Structure parameters

• Formula: C21 H16 N2 O6
• Calculated formula: C21 H16 N2 O6
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@H]1C(=O)N2[C@@H]1C(=O)OC[C@@H]2c1ccc(OC)cc1
• 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: 6.6821 ± 0.0003 Å
• b: 9.196 ± 0.0004 Å
• c: 15.8865 ± 0.0006 Å
• α: 96.246 ± 0.004°
• β: 100.362 ± 0.003°
• γ: 110.893 ± 0.003°
• Cell volume: 881.11 ± 0.07 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.383
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No