Information card for entry 4026389

Structure parameters

• Formula: C22 H33 N O5
• Calculated formula: C22 H33 N O5
• SMILES: O1O[C@@]2(N(CC([C@]12C(C)(C)C)(C)C)C(=O)OC(C)(C)C)c1cc(O)ccc1C.O1O[C@]2(N(CC([C@@]12C(C)(C)C)(C)C)C(=O)OC(C)(C)C)c1cc(O)ccc1C
• Title of publication: Crucial Dependence of Chemiluminescence Efficiency on the Syn/AntiConformation for Intramolecular Charge-Transfer-Induced Decomposition of Bicyclic Dioxetanes Bearing an Oxidoaryl Group
• Authors of publication: Masakatsu Matsumoto; Haruna Suzuki; Nobuko Watanabe; Hisako K. Ijuin; Jiro Tanaka; Chizuko Tanaka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5006 - 5017
• a: 12.29 ± 0.02 Å
• b: 14.844 ± 0.011 Å
• c: 13 ± 0.02 Å
• α: 90°
• β: 112.15 ± 0.02°
• γ: 90°
• Cell volume: 2197 ± 5 ų
• Cell temperature: 120.1 K
• Ambient diffraction temperature: 120.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No