Information card for entry 1503741

Structure parameters

• Formula: C66 H80 N4 O12
• Calculated formula: C66 H80 N4 O12
• SMILES: O(C)c1ccc2C[C@H]3N(CC4CC4)CC[C@]45c2c1O[C@H]4[C@@]1(O[C@@H]2N4[C@@H](O[C@@]62CC[C@@]2(O)[C@@H]7N(CC8CC8)CC[C@@]82[C@H]6Oc2c(OC)ccc(C7)c82)[C@]2(O[C@@H]14)CC[C@@]1(O)[C@@H]4N(CC6CC6)CC[C@]61c1c(ccc(OC)c1O[C@@H]26)C4)CC[C@@]35O
• Title of publication: Novel synthesis of a 1,3,5-trioxazatriquinane skeleton using a nitrogen clamp.
• Authors of publication: Nagase, Hiroshi; Watanabe, Akio; Harada, Masaya; Nakajima, Mayumi; Hasebe, Ko; Mochizuki, Hidenori; Yoza, Kenji; Fujii, Hideaki
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 539 - 542
• a: 11.3462 ± 0.001 Å
• b: 20.7132 ± 0.0017 Å
• c: 24.828 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5835 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No