Information card for entry 1516105

Structure parameters

• Formula: C22 H26 N2 O6
• Calculated formula: C22 H26 N2 O6
• SMILES: O=C(OC)[C@@H]1CN2CCc3c4c([nH]c3[C@@H]2C[C@H]1C(C(=O)OC)C(=O)OC)cccc4.O=C(OC)[C@H]1CN2CCc3c4c([nH]c3[C@H]2C[C@@H]1C(C(=O)OC)C(=O)OC)cccc4
• Title of publication: Total synthesis of (±)-hirsutine: application of phosphine-catalyzed imine-allene [4 + 2] annulation.
• Authors of publication: Villa, Reymundo A.; Xu, Qihai; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4634 - 4637
• a: 11.618 ± 0.003 Å
• b: 12.024 ± 0.003 Å
• c: 16.15 ± 0.004 Å
• α: 90°
• β: 110.574 ± 0.004°
• γ: 90°
• Cell volume: 2112.2 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1738
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No