Information card for entry 4034445

Structure parameters

• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: O=C1N([C@H]([C@@]1(C)C(=O)OC)c1ccc(cc1)C)Cc1ccccc1.O=C1N([C@@H]([C@]1(C)C(=O)OC)c1ccc(cc1)C)Cc1ccccc1
• 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: 8.2196 ± 0.0004 Å
• b: 10.7227 ± 0.0006 Å
• c: 11.3119 ± 0.0005 Å
• α: 66.681 ± 0.005°
• β: 87.343 ± 0.004°
• γ: 71.985 ± 0.005°
• Cell volume: 867.36 ± 0.09 ų
• Cell temperature: 129.99 K
• Ambient diffraction temperature: 129.99 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0553
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No