Information card for entry 4022098

Structure parameters

• Formula: C26 H30 N3 O7.5 S
• Calculated formula: C26 H28.5 N3 O7.5 S
• SMILES: s1cccc1[C@@H]1C(=C(n2c(N)c(C#N)c(C(=C(\O)C)\C(=O)OCC)c2[C@H]1C(=O)OCC)C)C(=O)OCC.s1cccc1[C@H]1C(=C(n2c(N)c(C#N)c(C(=C(\O)C)\C(=O)OCC)c2[C@@H]1C(=O)OCC)C)C(=O)OCC.O
• Title of publication: Tandem Michael Addition/Amino-Nitrile Cyclization from 2-Formyl-1,4-DHP in the Synthesis of Novel Dihydroindolizine-Based Compounds
• Authors of publication: Štefan Marchalín; Barbora Baumlová; Peter Baran; Hassan Oulyadi; Adam Daïch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9114 - 9127
• a: 10.6692 ± 0.0017 Å
• b: 16.623 ± 0.003 Å
• c: 17.567 ± 0.003 Å
• α: 79.277 ± 0.003°
• β: 73.795 ± 0.003°
• γ: 75.746 ± 0.003°
• Cell volume: 2876.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1754
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2611
• Weighted residual factors for all reflections included in the refinement: 0.3113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No