Information card for entry 1557328

Structure parameters

• Formula: C15 H16 N2 O4
• Calculated formula: C15 H16 N2 O4
• SMILES: O=C1N2[C@H](C(=O)Nc3c1cc(OC)c(O)c3)CC(=C\C)/C2
• Title of publication: Total Synthesis of (+)-Oxo-tomaymycin
• Authors of publication: Benedetti, Françoise; Perrin, Marc-Antoine; Bosc, Sebastien; Chouteau, Franck; Champion, Nicolas; Bigot, Antony
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 6.9821 ± 0.0002 Å
• b: 8.6527 ± 0.0003 Å
• c: 11.9259 ± 0.0003 Å
• α: 90°
• β: 105.761 ± 0.001°
• γ: 90°
• Cell volume: 693.4 ± 0.04 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No