Information card for entry 4022099

Structure parameters

• Formula: C26 H29 N3 O7 S
• Calculated formula: C25.996 H29 N3 O7 S0.999
• SMILES: s1c([C@H]2C(=C3N(C(=C([C@H]3[C@@H](C(=O)C)C(=O)OCC)C#N)N)C(=C2C(=O)OCC)C)C(=O)OCC)ccc1.s1c([C@@H]2C(=C3N(C(=C([C@@H]3[C@H](C(=O)C)C(=O)OCC)C#N)N)C(=C2C(=O)OCC)C)C(=O)OCC)ccc1
• 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: 8.9698 ± 0.0011 Å
• b: 12.5206 ± 0.0015 Å
• c: 13.9081 ± 0.0017 Å
• α: 111.335 ± 0.002°
• β: 91.23 ± 0.002°
• γ: 105.587 ± 0.002°
• Cell volume: 1389 ± 0.3 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: 0.119
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No