Information card for entry 4026388

Structure parameters

• Formula: C25 H33 N O5
• Calculated formula: C25 H33 N O5
• SMILES: O1O[C@@]2([C@]1(N(CC2(C)C)C(=O)OC(C)(C)C)c1cc(O)cc2ccccc12)C(C)(C)C.O1O[C@]2([C@@]1(N(CC2(C)C)C(=O)OC(C)(C)C)c1cc(O)cc2ccccc12)C(C)(C)C
• 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: 12.39 ± 0.01 Å
• b: 14.866 ± 0.009 Å
• c: 13.148 ± 0.008 Å
• α: 90°
• β: 109.19 ± 0.008°
• γ: 90°
• Cell volume: 2287 ± 3 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: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No