Information card for entry 4034447

Structure parameters

• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: O=C1N2[C@@H]([C@@]1(C(=O)OCC)c1cnccc1)c1ccccc1CC2.O=C1N2[C@H]([C@]1(C(=O)OCC)c1cnccc1)c1ccccc1CC2
• 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: 12.6492 ± 0.0004 Å
• b: 8.7038 ± 0.0004 Å
• c: 14.8276 ± 0.0007 Å
• α: 90°
• β: 104.369 ± 0.004°
• γ: 90°
• Cell volume: 1581.39 ± 0.12 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0479
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0359
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No