Information card for entry 7241665

Structure parameters

• Formula: C28 H35 Cl2 N3 O6
• Calculated formula: C28 H35 Cl2 N3 O6
• SMILES: C1(C(=O)CC(CC1=O)(C)C)=C1NC(=C2C(=O)CC(CC2=O)(C)C)NC(=C2C(=O)CC(CC2=O)(C)C)N1.C(Cl)Cl
• 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: 11.271 ± 0.0011 Å
• b: 11.3037 ± 0.0002 Å
• c: 12.5205 ± 0.0008 Å
• α: 73.166 ± 0.014°
• β: 87.132 ± 0.018°
• γ: 65.188 ± 0.016°
• Cell volume: 1381.2 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No