Information card for entry 1506731

Structure parameters

• Formula: C21 H21 N3 O5
• Calculated formula: C21 H21 N3 O5
• SMILES: O1C(=NN(C(=O)OCC)C21c1c(N(C2=O)Cc2ccccc2)cccc1)OCC
• 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: 8.2282 ± 0.0009 Å
• b: 10.8106 ± 0.0012 Å
• c: 12.1252 ± 0.0014 Å
• α: 89.631 ± 0.002°
• β: 79.62 ± 0.002°
• γ: 70.082 ± 0.002°
• Cell volume: 995.68 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No