Information card for entry 7225228

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: O=C1N([C@@H]([C@@H](C1)C(=O)O)c1ccc(OC)cc1)C(C)(C)C.O=C1N([C@H]([C@H](C1)C(=O)O)c1ccc(OC)cc1)C(C)(C)C
• Title of publication: The rare cis-configured trisubstituted lactam products obtained by the Castagnoli-Cushman reaction in N,N-dimethylformamide
• Authors of publication: Dar'in, Dmitry; Bakulina, Olga; Nikolskaya, Sofia; Gluzdikov, Ivan; Krasavin, Mikhail
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 23.216 ± 0.003 Å
• b: 11.7924 ± 0.0016 Å
• c: 23.055 ± 0.003 Å
• α: 90°
• β: 103.933 ± 0.002°
• γ: 90°
• Cell volume: 6126.1 ± 1.4 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: 0.0486
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No