Information card for entry 4029589

Structure parameters

• Formula: C18 H26 N6 O6
• Calculated formula: C18 H26 N6 O6
• SMILES: O(C[C@@H]1O[C@H](OC)[C@H]2OC(O[C@@H]12)(C)C)Cc1nnn(C[C@@H]2OCc3n(C2)nnc3)c1
• Title of publication: Click chemistry inspired synthesis of morpholine-fused triazoles.
• Authors of publication: Mishra, Kunj B.; Tiwari, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5752 - 5762
• a: 16.973 ± 0.006 Å
• b: 6.849 ± 0.002 Å
• c: 18.923 ± 0.007 Å
• α: 90°
• β: 105.83 ± 0.03°
• γ: 90°
• Cell volume: 2116.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2575
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No