Ni-Catalyzed Highly Chemo-, Regio-, and Enantioselective Decarboxylative Aldol Reaction of β,γ-Unsaturated α-Ketoesters with β-Ketoacids.
Wei, Ai-Jia; Nie, Jing; Zheng, Yan; Ma, Jun-An; The Journal of organic chemistry 80 (2015) 3766–3776; doi:10.1021/jo502741z

data_4030877
_publ_section_title
;
 Ni-Catalyzed Highly Chemo-, Regio-, and Enantioselective Decarboxylative
 Aldol Reaction of \b,\g-Unsaturated \a-Ketoesters with \b-Ketoacids.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3766
_journal_page_last               3776
_journal_paper_doi               10.1021/jo502741z
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C18 H15 Br O3'
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.845(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.830(5)
_cell_length_b                   8.288(8)
_cell_length_c                   16.725(16)
_cell_measurement_reflns_used    1145
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.5
_cell_volume                     807.1(13)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CRYSTALCLEAR
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury375R'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             364
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
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_reflns_number_gt                1947
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_cod_data_source_file            jo502741z_si_002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4030877.cif.
;
_cod_original_cell_volume        807.0(13)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4030877