Information card for entry 7007789

Structure parameters

• Formula: C67 H97 Co N14 Na O35 P S
• Calculated formula: C67 H94 Co N14 Na0.65 O33.2 P S
• SMILES: [C@]12([C@@]([C@@H](C3=[N]2[Co]245(SC[C@@H](C(=O)O)NC(=O)C)N6C(=C3C)[C@@]([C@@H](C6=CC3=[N]2C(=C(C2=[N]4[C@@H]1[C@@H]([C@@]2(C)CCC(=O)NC[C@H](OP(=O)(O[C@H]1[C@H]([C@H](O[C@@H]1CO)n1c[n]5c2cc(c(cc12)C)C)O)[O-])C)CC(=O)N)C)[C@@H](CCC(=O)N)C3(C)C)CCC(=O)N)(C)CC(=O)N)CCC(=O)N)(C)CC(=O)N)C.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A simple, convenient method to synthesize cobalamins: synthesis of homocysteinylcobalamin, N-acetylcysteinylcobalamin, 2-N-acetylamino-2-carbomethoxyethanethiolatocobalamin, sulfitocobalamin and nitrocobalamin.
• Authors of publication: Suarez-Moreira, Edward; Hannibal, Luciana; Smith, Clyde A.; Chavez, Roberto A.; Jacobsen, Donald W.; Brasch, Nicola E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 44
• Pages of publication: 5269 - 5277
• a: 16.153 ± 0.001 Å
• b: 21.076 ± 0.001 Å
• c: 25.449 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8663.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2603
• Weighted residual factors for all reflections included in the refinement: 0.2645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.81797 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No