Information card for entry 4514918

Structure parameters

• Formula: C20 H23 N5 O
• Calculated formula: C20 H23 N5 O
• SMILES: O(c1ccc(Nc2nc(nc(n2)N)c2ccc(cc2)C(C)(C)C)cc1)C
• Title of publication: New One-Pot Synthesis of 1,3,5-Triazines: Three-Component Condensation, Dimroth Rearrangement, and Dehydrogenative Aromatization.
• Authors of publication: Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V.
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 548 - 555
• a: 14.3159 ± 0.0001 Å
• b: 10.6004 ± 0.0001 Å
• c: 12.1334 ± 0.0001 Å
• α: 90°
• β: 98.394 ± 0.001°
• γ: 90°
• Cell volume: 1821.57 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No