Information card for entry 7241666

Structure parameters

• Formula: C27 H33 N3 O6
• Calculated formula: C27 H33 N3 O6
• SMILES: O(c1nc(OC2=CC(=O)CC(C2)(C)C)nc(OC2=CC(=O)CC(C)(C2)C)n1)C1=CC(=O)CC(C1)(C)C
• Title of publication: Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation
• Authors of publication: Awatani, Ayano; Suzuki, Masaaki
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 64
• Pages of publication: 39033 - 39036
• a: 17.963 ± 0.002 Å
• b: 7.3777 ± 0.0008 Å
• c: 20.201 ± 0.002 Å
• α: 90°
• β: 105.543 ± 0.003°
• γ: 90°
• Cell volume: 2579.2 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No