Domino Michael-Michael and Aldol-Aldol Reactions: Diastereoselective Synthesis of Functionalized Cyclohexanone Derivatives Containing Quaternary Carbon Center.
Ghorai, Manas K.; Halder, Sandipan; Das, Subhomoy; The Journal of organic chemistry 80 (2015) 9700–9712; doi:10.1021/acs.joc.5b01768

data_4036386
_publ_section_title
;
 Domino Michael-Michael and Aldol-Aldol Reactions: Diastereoselective
 Synthesis of Functionalized Cyclohexanone Derivatives Containing
 Quaternary Carbon Center.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9700
_journal_page_last               9712
_journal_paper_doi               10.1021/acs.joc.5b01768
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C45.33 H42.67 O8'
_chemical_formula_weight         715.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.681(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   19.478(3)
_cell_length_b                   13.910(2)
_cell_length_c                   21.979(3)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.70
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_cell_volume                     5494.4(14)
_computing_cell_refinement       'Bruker SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'Bruker SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
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_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.088
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_R_factor_all          0.1514
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2922
_reflns_number_gt                7343
_reflns_number_total             13542
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_cod_data_source_file            jo5b01768_si_002.cif
_cod_data_source_block           Compound3h
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5494.3(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4036386