Information card for entry 1502551

Structure parameters

• Formula: C30 H29 N O6
• Calculated formula: C30 H29 N O6
• SMILES: O=C([C@@H]1[C@@H](N=C(C1(C(=O)OCC)C(=O)OCC)c1ccc(OC)cc1)c1ccccc1)c1ccccc1.O=C([C@H]1[C@H](N=C(C1(C(=O)OCC)C(=O)OCC)c1ccc(OC)cc1)c1ccccc1)c1ccccc1
• Title of publication: Highly diastereoselective synthesis of 1-pyrrolines via SnCl4-promoted [3 + 2] cycloaddition between activated donor-acceptor cyclopropanes and nitriles.
• Authors of publication: Sathishkannan, Gopal; Srinivasan, Kannupal
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6002 - 6005
• a: 17.41 ± 0.0006 Å
• b: 62.6791 ± 0.0016 Å
• c: 9.6861 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10569.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No