Information card for entry 4021423

Structure parameters

• Formula: C39 H38 Cl3 N4 O6
• Calculated formula: C39 H38 Cl3 N4 O6
• SMILES: c1(c(c(/C=N/c2c3c(cccc3ccc2)NC(=O)OC(C)(C)C)c(cc1)O)O)C1Nc2c3c(cccc3ccc2)N1C(=O)OC(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: N-Salicylideneanilines: Tautomers for Formation of Hydrogen-Bonded Capsules, Clefts, and Chains
• Authors of publication: Marc Sauer; Charles Yeung; Jonathan H. Chong; Brian O. Patrick; Mark J. MacLachlan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 775 - 788
• a: 9.055 ± 0.005 Å
• b: 12.712 ± 0.005 Å
• c: 16.439 ± 0.005 Å
• α: 84.358 ± 0.005°
• β: 85.019 ± 0.005°
• γ: 89.982 ± 0.005°
• Cell volume: 1875.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No