Practical and Asymmetric Reductive Coupling of Isoquinolines Templated by Chiral Diborons.
Chen, Dongping; Xu, Guangqing; Zhou, Qinghai; Chung, Lung Wa; Tang, Wenjun; Journal of the American Chemical Society 139 (2017) 9767–9770; doi:10.1021/jacs.7b04256

data_4131339
_publ_section_title
;
 Practical and Asymmetric Reductive Coupling of Isoquinolines Templated by
 Chiral Diborons.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9767
_journal_page_last               9770
_journal_paper_doi               10.1021/jacs.7b04256
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C30 H38 B2 N2 O4'
_chemical_formula_sum            'C30 H38 B2 N2 O4'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 103.708(2)
_cell_angle_gamma                90
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_cell_length_b                   10.0011(5)
_cell_length_c                   19.4655(9)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      5.00
_cell_volume                     2857.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE CMOS photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.323
_diffrn_reflns_theta_min         3.345
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5190
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+1.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4671
_reflns_number_total             5190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04256_si_002.cif
_cod_data_source_block           t_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131339
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              69362
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