Information card for entry 4036438

Structure parameters

• Formula: C24 H27 N O6
• Calculated formula: C24 H27 N O6
• SMILES: O(CC)C(OCC)[C@H]1C(=O)N2[C@H](c3ccc(OCc4ccccc4)cc3)COC(=O)[C@@H]12
• 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: 13.1669 ± 0.0004 Å
• b: 6.0551 ± 0.0002 Å
• c: 13.8168 ± 0.0004 Å
• α: 90°
• β: 94.548 ± 0.002°
• γ: 90°
• Cell volume: 1098.1 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.82
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No