Information card for entry 4037302

Structure parameters

• Formula: C31 H37 N5 O8
• Calculated formula: C31 H37 N5 O8
• SMILES: O=C1N(C[C@H]([C@@H]1C(C(=O)OCC)C(=O)OCC)[C@H](On1nnc2c1cccc2)c1cc(N(=O)=O)ccc1)CC1CCCCC1.O=C1N(C[C@@H]([C@H]1C(C(=O)OCC)C(=O)OCC)[C@@H](On1nnc2c1cccc2)c1cc(N(=O)=O)ccc1)CC1CCCCC1
• Title of publication: Intramolecular [2 + 2] and [4 + 2] Cycloaddition Reactions of Cinnamylamides of Ethenetricarboxylate in Sequential Processes.
• Authors of publication: Yamazaki, Shoko; Sugiura, Hirotaka; Ohashi, Shinnosuke; Ishizuka, Keisuke; Saimu, Rina; Mikata, Yuji; Ogawa, Akiya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10863 - 10886
• a: 11.5911 ± 0.0012 Å
• b: 12.1293 ± 0.0015 Å
• c: 12.5797 ± 0.0013 Å
• α: 76.989 ± 0.006°
• β: 62.67 ± 0.004°
• γ: 72.283 ± 0.005°
• Cell volume: 1489 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No