Information card for entry 7105201

Structure parameters

• Formula: C22 H28 N2 O7
• Calculated formula: C22 H28 N2 O7
• SMILES: O([C@@H]1C[C@H](OCC)C[C@@H]2CC[C@H]3CCCC[C@@]123)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O([C@H]1C[C@@H](OCC)C[C@H]2CC[C@@H]3CCCC[C@]123)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Intramolecular formal [4+2] cycloaddition of 3-ethoxycyclobutanones and alkenes.
• Authors of publication: Matsuo, Jun-Ichi; Sasaki, Shun; Hoshikawa, Takaya; Ishibashi, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 934 - 936
• a: 11.2136 ± 0.0002 Å
• b: 11.4312 ± 0.0003 Å
• c: 19.1419 ± 0.0007 Å
• α: 85.877 ± 0.004°
• β: 75.202 ± 0.004°
• γ: 61.344 ± 0.003°
• Cell volume: 2078 ± 0.1 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No