Information card for entry 4034446

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: O=C1N([C@@H]([C@]1(C)C(=O)OC)c1ccc(cc1)C)c1ccc(OC)cc1.O=C1N([C@H]([C@@]1(C)C(=O)OC)c1ccc(cc1)C)c1ccc(OC)cc1
• Title of publication: α-Acyl-α-diazoacetates in Transition-Metal-Free β-Lactam Synthesis.
• Authors of publication: Synofzik, Judith; Dar'in, Dmitry; Novikov, Mikhail S.; Kantin, Grigory; Bakulina, Olga; Krasavin, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12101 - 12110
• a: 10.6738 ± 0.0009 Å
• b: 6.1061 ± 0.0004 Å
• c: 27.463 ± 0.003 Å
• α: 90°
• β: 95.812 ± 0.008°
• γ: 90°
• Cell volume: 1780.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No