Information card for entry 7103851

Structure parameters

• Formula: C26 H33 N O4
• Calculated formula: C26 H33 N O4
• SMILES: C(C[C@@H](C)C[C@H](C)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1)OCc1ccccc1
• Title of publication: Total synthesis of (+)-kalkitoxin
• Authors of publication: White, James D.; Lee, Chang-Sun; Xu, Qing
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 16
• Pages of publication: 2012 - 2013
• a: 29.048 ± 0.007 Å
• b: 5.7108 ± 0.0006 Å
• c: 14.709 ± 0.003 Å
• α: 90°
• β: 102.212 ± 0.008°
• γ: 90°
• Cell volume: 2384.8 ± 0.8 ų
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No