Polarity-reversible conjugate addition tuned by remote electronic effects
Li, Yifei; Xu, Xianxiu; Tan, Jing; Liao, Peiqiu; Zhang, Jingping; Liu, Qun; Organic Letters 12 (2010) 244–247; doi:10.1021/ol902551m

data_1503355
_publ_section_title
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 Polarity-reversible conjugate addition tuned by remote electronic effects
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_journal_coden_ASTM              ORLEF7
_journal_issue                   2
_journal_name_full               'Organic Letters'
_journal_page_first              244
_journal_page_last               247
_journal_paper_doi               10.1021/ol902551m
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C21 H18 Br N O2 S2'
_chemical_formula_weight         460.39
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.817(4)
_cell_angle_beta                 80.553(4)
_cell_angle_gamma                79.659(4)
_cell_formula_units_Z            2
_cell_length_a                   8.833(2)
_cell_length_b                   10.334(3)
_cell_length_c                   11.603(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1025.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.7174
_exptl_absorpt_correction_T_min  0.6289
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0540P)^2^+0.3748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2618
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902551m_si_001.cif
_cod_data_source_block           11
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-22
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_cod_database_code               1503355