Information card for entry 1506730

Structure parameters

• Formula: C23 H38 N2 O6
• Calculated formula: C23 H38 N2 O6
• SMILES: O(c1c(cc(c(c1N(NC(=O)OC(C)C)C(=O)OC(C)C)O)C(C)(C)C)C(C)(C)C)C
• Title of publication: Reaction of Huisgen zwitterion with 1,2-benzoquinones and isatins: expeditious synthesis of dihydro-1,2,3-benzoxadiazoles and spirooxadiazolines.
• Authors of publication: Nair, Vijay; Biju, A. T.; Vinod, A. U.; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5139 - 5142
• a: 10.494 ± 0.0016 Å
• b: 9.1968 ± 0.0014 Å
• c: 26.727 ± 0.004 Å
• α: 90°
• β: 98.934 ± 0.003°
• γ: 90°
• Cell volume: 2548.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No