A simple, convenient method to synthesize cobalamins: synthesis of homocysteinylcobalamin, N-acetylcysteinylcobalamin, 2-N-acetylamino-2-carbomethoxyethanethiolatocobalamin, sulfitocobalamin and nitrocobalamin.
Suarez-Moreira, Edward; Hannibal, Luciana; Smith, Clyde A.; Chavez, Roberto A.; Jacobsen, Donald W.; Brasch, Nicola E.; Dalton transactions (Cambridge, England : 2003)  (2006) 5269–5277; doi:10.1039/b610158e

data_7007789
_publ_section_title
;
 A simple, convenient method to synthesize cobalamins: synthesis of
 homocysteinylcobalamin, N-acetylcysteinylcobalamin,
 2-N-acetylamino-2-carbomethoxyethanethiolatocobalamin,
 sulfitocobalamin and nitrocobalamin.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5269
_journal_page_last               5277
_journal_paper_doi               10.1039/b610158e
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_sum            'C67 H97 Co N14 Na O35 P S'
_chemical_formula_weight         1819.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1530(10)
_cell_length_b                   21.0760(10)
_cell_length_c                   25.4490(10)
_cell_measurement_reflns_used    N/A
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      N/A
_cell_measurement_theta_min      N/A
_cell_volume                     8663.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.7
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'ADSC Q-315 CCD'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         wiggler
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81797
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17617
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.071(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         17617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+41.8178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2645
_reflns_number_gt                16106
_reflns_number_total             17617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610158e.txt
_cod_data_source_block           nac7_init2
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7007789