Information card for entry 4034784

Structure parameters

• Formula: C31 H38 Cl N O4
• Calculated formula: C31 H38 Cl N O4
• SMILES: [Cl-].O[C@H]([C@H]([NH2+][C@H](C)C=C)/C=C/c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
• Title of publication: Total Synthesis of Natural Hyacinthacine C₅ and Six Related Hyacinthacine C₅ Epimers.
• Authors of publication: Carroll, Anthony W.; Savaspun, Kongdech; Willis, Anthony C.; Hoshino, Masako; Kato, Atsushi; Pyne, Stephen G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 5558 - 5576
• a: 10.8287 ± 0.0001 Å
• b: 8.7361 ± 0.0001 Å
• c: 14.9004 ± 0.0001 Å
• α: 90°
• β: 91.5711 ± 0.0007°
• γ: 90°
• Cell volume: 1409.06 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No