Information card for entry 7225223

Structure parameters

• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: O=C1N([C@@H]([C@@H](CC1)C(=O)O)c1ccc(cc1)C)CC.O=C1N([C@H]([C@H](CC1)C(=O)O)c1ccc(cc1)C)CC
• 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: 12.6016 ± 0.0004 Å
• b: 19.0377 ± 0.0007 Å
• c: 11.3636 ± 0.0004 Å
• α: 90°
• β: 100.352 ± 0.003°
• γ: 90°
• Cell volume: 2681.81 ± 0.16 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: 0.0658
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No