Information card for entry 7226426

Structure parameters

• Formula: C18 H17 N O3
• Calculated formula: C18 H17 N O3
• SMILES: O=C1N([C@H]([C@@H](CC1)C(=O)O)c1ccccc1)c1ccccc1.O=C1N([C@@H]([C@H](CC1)C(=O)O)c1ccccc1)c1ccccc1
• Title of publication: The first solvent-free synthesis of privileged gamma- and delta-lactams via the Castagnoli-Cushman reaction
• Authors of publication: Lepikhina, Anastasia; Bakulina, Olga; Dar'in, Dmitry; Krasavin, Mikhail
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.2973 ± 0.0003 Å
• b: 9.6961 ± 0.0003 Å
• c: 17.2808 ± 0.0006 Å
• α: 90°
• β: 110.402 ± 0.003°
• γ: 90°
• Cell volume: 1460.1 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No