Information card for entry 7244195

Structure parameters

• Formula: C20 H25 N7 O4
• Calculated formula: C20 H25 N7 O4
• SMILES: O(c1c(OC)cccc1c1nn2c(n1)nc(nc2N1CCOCC1)N1CCOCC1)C
• Title of publication: DBU mediated one-pot synthesis of triazolo triazines via Dimroth type rearrangement
• Authors of publication: Ganai, Ab Majeed; Pathan, Tabasum Khan; Sayyad, Nisar; Kushwaha, Babita; Kushwaha, Narva Deshwar; Tzakos, Andreas G.; Karpoormath, Rajshekhar
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2102 - 2106
• a: 11.32 ± 0.003 Å
• b: 12.339 ± 0.003 Å
• c: 15.403 ± 0.004 Å
• α: 90°
• β: 109.964 ± 0.014°
• γ: 90°
• Cell volume: 2022.2 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0507
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No