Catalytic, asymmetric, interrupted Feist-Bénary reactions of α-tosyloxyacetophenones.
Calter, Michael A.; Korotkov, Alexander; Organic letters 13 (2011) 6328–6330; doi:10.1021/ol2026697

data_1502591
_publ_section_title
;
 Catalytic, asymmetric, interrupted Feist-B\'enary reactions of
 \a-tosyloxyacetophenones.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              6328
_journal_page_last               6330
_journal_paper_doi               10.1021/ol2026697
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H17 Br O3 '
_chemical_formula_sum            'C16 H17 Br O3'
_chemical_formula_weight         337.21
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.3501(4)
_cell_length_b                   14.4176(8)
_cell_length_c                   16.3945(10)
_cell_measurement_reflns_used    12891
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1500.97(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14645
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1445 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.018(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3439
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.5891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2599
_reflns_number_total             3439
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol2026697_si_002.cif
_cod_data_source_block           '_wesleyan_mc03'
_cod_original_cell_volume        1500.95(15)
_cod_original_formula_sum        'C16 H17 Br O3 '
_cod_database_code               1502591