Information card for entry 7240052

Structure parameters

• Formula: C22 H38 N2 O3
• Calculated formula: C22 H38 N2 O3
• SMILES: O1/C(=C/C(=O)NCCCCCCCCCCCCCC)[C@@H]2N(C1=O)CCC2
• Title of publication: Simple and efficient synthesis of bicyclic enol-carbamates: access to brabantamides and their analogues
• Authors of publication: Záborský, Ondrej; Petrovičová, Ľudmila; Doháňošová, Jana; Moncol, Ján; Fischer, Róbert
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 6790 - 6793
• a: 9.5249 ± 0.0001 Å
• b: 9.1755 ± 0.0001 Å
• c: 24.7518 ± 0.0003 Å
• α: 90°
• β: 95.845 ± 0.001°
• γ: 90°
• Cell volume: 2151.95 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No