Chiral diene as the ligand for the synthesis of axially chiral compounds via palladium-catalyzed Suzuki-Miyaura coupling reaction.
Zhang, Shu-Sheng; Wang, Zhi-Qian; Xu, Ming-Hua; Lin, Guo-Qiang; Organic letters 12 (2010) 5546–5549; doi:10.1021/ol102521q

data_1503325
_publ_section_title
;
 Chiral diene as the ligand for the synthesis of axially chiral compounds
 via palladium-catalyzed Suzuki-Miyaura coupling reaction.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5546
_journal_page_last               5549
_journal_paper_doi               10.1021/ol102521q
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 H18 Cl2 Pd'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   7.6100(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.186
_cell_measurement_theta_min      4.837
_cell_volume                     1696.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5026
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
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_exptl_crystal_size_min          0.233
_refine_diff_density_max         0.361
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.00140(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_parameters     142
_refine_ls_number_reflns         1854
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_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0244
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_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^)+(0.0235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1761
_reflns_number_total             1854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol102521q_si_002.cif
_cod_data_source_block           cd25440
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               1503325