Information card for entry 7225227

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: OC(=O)[C@@H]1[C@@H](N(C(=O)CC1)c1ccc(OC)cc1)c1ccc(cc1)C.OC(=O)[C@H]1[C@H](N(C(=O)CC1)c1ccc(OC)cc1)c1ccc(cc1)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: 6.3469 ± 0.0006 Å
• b: 27.815 ± 0.003 Å
• c: 10.896 ± 0.001 Å
• α: 90°
• β: 99.887 ± 0.011°
• γ: 90°
• Cell volume: 1895 ± 0.3 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: 0.0721
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No