Information card for entry 1502060

Structure parameters

• Formula: C25 H28 Cl N O6
• Calculated formula: C25 H28 Cl N O6
• SMILES: Clc1ccc([C@@H]2N(O[C@H]3OCC[C@@H]3CC2(C(=O)OCC)C(=O)OCC)c2ccccc2)cc1.Clc1ccc([C@H]2N(O[C@@H]3OCC[C@H]3CC2(C(=O)OCC)C(=O)OCC)c2ccccc2)cc1
• Title of publication: The formal [4+3] cycloaddition between donor-acceptor cyclobutanes and nitrones.
• Authors of publication: Stevens, Andrew C.; Palmer, Cory; Pagenkopf, Brian L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1528 - 1531
• a: 12.4126 ± 0.0006 Å
• b: 8.9675 ± 0.0005 Å
• c: 21.4679 ± 0.0011 Å
• α: 90°
• β: 104.085 ± 0.001°
• γ: 90°
• Cell volume: 2317.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1081
• 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