Information card for entry 4025636

Structure parameters

• Formula: C22 H35 N O4
• Calculated formula: C22 H34.5 N O4
• SMILES: O=C(OC(C)(C)C)N1[C@H]([C@](O)(C(C1)(C)C)C(C)(C)C)c1cc(OC)ccc1.O=C(OC(C)(C)C)N1[C@@H]([C@@](O)(C(C1)(C)C)C(C)(C)C)c1cc(OC)ccc1
• Title of publication: Synthesis of Thermally Stable Acylamino-Substituted Bicyclic Dioxetanes and Their Base-Induced Chemiluminescent Decomposition
• Authors of publication: Nobuko Watanabe; Yusuke Sano; Haruna Suzuki; Masatoshi Tanimura; Hisako K. Ijuin; Masakatsu Matsumoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5920 - 5926
• a: 9.914 ± 0.012 Å
• b: 14.57 ± 0.03 Å
• c: 15.83 ± 0.04 Å
• α: 105.41 ± 0.05°
• β: 90.26 ± 0.05°
• γ: 94.46 ± 0.05°
• Cell volume: 2197 ± 8 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 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: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No