A chiral cobalt(ii) complex catalyzed asymmetric formal [3+2] cycloaddition for the synthesis of 1,2,4-triazolines.
Ma, Baiwei; Luo, Weiwei; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming; Chemical communications (Cambridge, England) 53 (2017) 4077–4079; doi:10.1039/c7cc01278k

data_7119836
_publ_section_title
;
 A chiral cobalt(ii) complex catalyzed asymmetric formal [3+2]
 cycloaddition for the synthesis of 1,2,4-triazolines.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4077
_journal_page_last               4079
_journal_paper_doi               10.1039/c7cc01278k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C27 H33 N3 O7'
_chemical_formula_weight         511.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-09 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2888(4)
_cell_length_b                   12.3949(4)
_cell_length_c                   19.3000(5)
_cell_measurement_temperature    135(2)
_cell_volume                     2700.52(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20245
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.602
_diffrn_reflns_theta_min         4.538
_exptl_absorpt_coefficient_mu    0.755
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.2270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                4977
_reflns_number_total             5221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01278k2.cif
_cod_data_source_block           fxm-4-ome
_cod_depositor_comments          'Adding full bibliography for 7119836.cif.'
_cod_database_code               7119836
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98644