Highly diastereo- and enantioselective synthesis of multisubstituted allylic amino acid derivatives by allylic alkylation of a chiral glycine-based nickel complex and vinylethylene carbonates.
Yu, Chao; Yu, Yuyan; Sun, Longwu; Li, Xinzhi; Liu, Zhigang; Ke, Miaolin; Chen, Fener; Organic & biomolecular chemistry 20 (2022) 4894–4899; doi:10.1039/d2ob00726f

data_7158710
_publ_section_title
;
 Highly diastereo- and enantioselective synthesis of multisubstituted
 allylic amino acid derivatives by allylic alkylation of a chiral
 glycine-based nickel complex and vinylethylene carbonates.
;
_journal_issue                   24
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4894
_journal_page_last               4899
_journal_paper_doi               10.1039/d2ob00726f
_journal_volume                  20
_journal_year                    2022
_chemical_compound_source        synthetic
_chemical_formula_analytical     '[C(NH2)3]3Hg2I7'
_chemical_formula_moiety         '3(C H6 N3), Hg2 I7'
_chemical_formula_structural     '[C(NH2)3]3Hg2I7'
_chemical_formula_sum            'C3 H18 Hg2 I7 N9'
_chemical_formula_weight         1469.74
_chemical_melting_point          ?
_chemical_name_common            'Guanidine mercury iodide'
_chemical_name_systematic
;
Guanidinium heptaiododimercurate(II)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccs9sys
_audit_creation_method           SHELXL
_audit_update_record
;
2009-03-18 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.301(2)
_cell_length_b                   11.919(2)
_cell_length_c                   22.143(4)
_cell_measurement_reflns_used    7024
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      3.4
_cell_volume                     2673.1(9)
_computing_cell_refinement       'STOE CELL (STOE & Cie, 1999)'
_computing_data_collection       'STOE EXPOSE (STOE & Cie, 1999)'
_computing_data_reduction        'XPREP (Bruker AXS, 2003)'
_computing_molecular_graphics    'Diamond 3.1f (Crystal Impact, 1997-2008)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 33.09
_diffrn_measurement_device       'STOE IPDS I'
_diffrn_measurement_method       'imaging plate dynamic profile intergration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.1803
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9853
_diffrn_reflns_theta_full        33.09
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    19.562
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'X-Shape, STOE & Cie, 1999)'
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    3.652
_exptl_crystal_density_method    none
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.520
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      0.518
_refine_ls_restrained_S_gt       1.022
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1000
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                982
_reflns_number_total             5037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ob00726f2.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158710--7158711.cif.
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_database_code               7158710