Information card for entry 4106426

Structure parameters

• Formula: C43 H45 Cl3 N8 O2
• Calculated formula: C43 H45 Cl3 N8 O2
• SMILES: [nH]1c2c(c3ccc(cc13)OC)CCN[C@]1(c3c(N)cccc3)CCN=C21.C(Cl)(Cl)Cl
• Title of publication: Concise Total Synthesis and Stereochemical Revision of all (-)-Trigonoliimines
• Authors of publication: Sunkyu Han; Mohammad Movassaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10768 - 10771
• a: 15.1283 ± 0.0004 Å
• b: 15.9902 ± 0.0004 Å
• c: 16.2625 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3933.97 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No