Information card for entry 4032158

Structure parameters

• Formula: C23 H27 N3 O3
• Calculated formula: C23 H27 N3 O3
• SMILES: O=C(OC[C@]1(N2N([C@H](c3ccccc3)C1)CCC2=O)C)N[C@H](c1ccccc1)C
• Title of publication: Formal Total Synthesis of Manzacidin C Based on Asymmetric 1,3-Dipolar Cycloaddition of Azomethine Imines.
• Authors of publication: Tong, Thu Minh Thi; Soeta, Takahiro; Suga, Takuya; Kawamoto, Keisuke; Hayashi, Yoshihito; Ukaji, Yutaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 1969 - 1976
• a: 9.5902 ± 0.0002 Å
• b: 9.9373 ± 0.0003 Å
• c: 10.7178 ± 0.0003 Å
• α: 90°
• β: 95.509 ± 0.001°
• γ: 90°
• Cell volume: 1016.7 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No