Information card for entry 1503247

Structure parameters

• Formula: C54 H71 Co N7 O14
• Calculated formula: C54 H69 Co N7 O14
• SMILES: [Co]123(C#N)(C#N)[N]4[C@]5([C@@H]6[N]1=C(C(=C1N2C(C([C@@H]1CCC(=O)OC)(C)C)=CC1=[N]3C([C@@]([C@@]21CCC(=O)O2)(C)CC(=O)NCC=O)=C(C=4[C@H]([C@@]5(CC(=O)OC)C)CCC(=O)OC)C)C)[C@]([C@H]6CC(=O)OC)(C)CCC(=O)OC)C
• Title of publication: New hydrophobic vitamin B12 derivatives via ring-opening reactions of c-lactone.
• Authors of publication: ó Proinsias, Keith; Sessler, Jonathan L.; Kurcoń, Sylwester; Gryko, Dorota
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4674 - 4677
• a: 12.076 ± 0.0008 Å
• b: 15.9699 ± 0.001 Å
• c: 28.376 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5472.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1054
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No