Information card for entry 1548838

Structure parameters

• Formula: C18 H26 N4 O6 S
• Calculated formula: C18 H26 N4 O6 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@]1(C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)c1c(N(=O)=O)cccc1
• Title of publication: Total synthesis of the reported structure of ceanothine D <i>via</i> a novel macrocyclization strategy.
• Authors of publication: Lee, Jisun; Joullié, Madeleine M
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2432 - 2436
• a: 7.4225 ± 0.0005 Å
• b: 16.5812 ± 0.001 Å
• c: 21.1102 ± 0.0014 Å
• α: 82.789 ± 0.003°
• β: 85.375 ± 0.003°
• γ: 84.403 ± 0.003°
• Cell volume: 2559.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No