Information card for entry 4032442

Structure parameters

• Formula: C17 H22 N2 O5
• Calculated formula: C17 H22 N2 O5
• SMILES: [C@@H]1(C[C@@H]2C(=C\OC)/[C@@H]3[C@]1(C[C@H](C#N)N3CC2)C(=O)OC)OC(=O)C.[C@H]1(C[C@H]2C(=C\OC)/[C@H]3[C@@]1(C[C@@H](C#N)N3CC2)C(=O)OC)OC(=O)C
• Title of publication: General Approach toward Aspidospermatan-Type Alkaloids Using One-Pot Vilsmeier‒Haack Cyclization and Azomethine Ylide Cycloaddition
• Authors of publication: Hauduc, Clémence; Bélanger, Guillaume
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2017
• a: 25.349 ± 0.002 Å
• b: 8.7736 ± 0.0007 Å
• c: 15.5435 ± 0.0019 Å
• α: 90°
• β: 106.651 ± 0.004°
• γ: 90°
• Cell volume: 3311.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1692
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2502
• Weighted residual factors for all reflections included in the refinement: 0.3105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No