Information card for entry 4029590

Structure parameters

• Formula: C14 H20 N6 O2
• Calculated formula: C14 H20 N6 O2
• SMILES: OC1(c2nnn(c2)CC2OCc3n(nnc3)C2)CCCCC1
• 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: 10.6543 ± 0.0008 Å
• b: 14.9406 ± 0.0012 Å
• c: 9.9564 ± 0.0007 Å
• α: 90°
• β: 104.191 ± 0.008°
• γ: 90°
• Cell volume: 1536.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No