Chiral N-Heterocyclic Carbene Ligand Enabled Nickel(0)-Catalyzed Enantioselective Three-Component Couplings as Direct Access to Silylated Indanols.
Ahlin, Joachim S. E.; Cramer, Nicolai; Organic letters 18 (2016) 3242–3245; doi:10.1021/acs.orglett.6b01492

data_1543807
_publ_section_title
;
 Chiral N-Heterocyclic Carbene Ligand Enabled Nickel(0)-Catalyzed
 Enantioselective Three-Component Couplings as Direct Access to Silylated
 Indanols.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3242
_journal_page_last               3245
_journal_paper_doi               10.1021/acs.orglett.6b01492
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C21 H19 Br O2'
_chemical_formula_sum            'C21 H19 Br O2'
_chemical_formula_weight         383.27
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-04 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.47(2)
_cell_angle_gamma                90.00
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_cell_length_b                   5.8447(13)
_cell_length_c                   12.531(3)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     848.4(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10623
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3866
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.47
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.085(14)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3726
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_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.1735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3174
_reflns_number_total             3726
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {a2aff61a-dcd8-4164-98f9-d1ffd1dda486}
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_cod_data_source_block           ja-269-2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1543807