Germanium(II)-Mediated Reductive Cross-Aldol Reaction of Bromoaldehydes with Aldehydes: NMR Studies and ab Initio Calculations
Shin-ya Tanaka; Nobuo Tagashira; Kouji Chiba; Makoto Yasuda; Akio Baba; Journal of Organic Chemistry 73 (2008) 6312–6320; doi:10.1021/jo800904u

data_4023609
_publ_section_title
;
 Germanium(II)-Mediated Reductive Cross-Aldol Reaction
 of Bromoaldehydes with Aldehydes: NMR Studies
 and ab Initio Calculations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6312
_journal_page_last               6320
_journal_paper_doi               10.1021/jo800904u
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C46 H48 Cl2 Ge N2 O2 '
_chemical_formula_sum            'C46 H48 Cl2 Ge N2 O2'
_chemical_formula_weight         804.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2007-10-05
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.234(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.1313(15)
_cell_length_b                   11.0597(9)
_cell_length_c                   22.0160(17)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.3
_cell_volume                     4657.2(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.518
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54264
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.18
_refine_diff_density_min         -2.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   15.755
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     526
_refine_ls_number_reflns         1739
_refine_ls_R_factor_gt           0.1799
_refine_ls_shift/su_max          0.6921
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                1712
_reflns_number_total             14113
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo800904u-file005.cif
_cod_data_source_block           '_m2705_6'
_cod_depositor_comments
;

2020-09-02
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C46 H48 Cl2 Ge N2 O2 '
_cod_database_code               4023609