Information card for entry 1506461

Structure parameters

• Formula: C18 H28 N2 O6
• Calculated formula: C18 H28 N2 O6
• SMILES: O[C@@]1([C@H]2C([C@@H]([C@@]3(OC(OC(C)C)=NN3C(=O)OC(C)C)C1=O)C2)(C)C)C
• Title of publication: Reactivity of Mitsunobu reagent toward carbonyl compounds.
• Authors of publication: Otte, Ryan D.; Sakata, Tomoyo; Guzei, Ilia A.; Lee, Daesung
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 495 - 498
• a: 11.35 ± 0.001 Å
• b: 11.4769 ± 0.001 Å
• c: 14.7702 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1924 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0642
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No