A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels‒Alder reactions
Bolm, Carsten; Verrucci, Marinella; Simic, Oliver; Cozzi, Pier Giorgio; Raabe, Gerhard; Okamura, Hiroaki; Chemical Communications (Cambridge, United Kingdom)  (2003) 2826–2827; doi:10.1039/b309556h

data_7104900
_publ_section_title
;
 A new class of C1-symmetric monosulfoximine ligands for enantioselective
 hetero Diels--Alder reactions
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   22
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2826
_journal_page_last               2827
_journal_paper_doi               10.1039/b309556h
_journal_year                    2003
_chemical_formula_sum            'C17 H16 Cl2 Cu N2 O2 S'
_chemical_formula_weight         446.85
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.2118(7)
_cell_length_b                   9.2989(7)
_cell_length_c                   22.5174(18)
_cell_measurement_temperature    293
_cell_volume                     1928.8(3)
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56584
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.53
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour
;
dark green
;
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description
;
needle
;
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.52
_refine_diff_density_max         .295
_refine_diff_density_min         -.234
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_coef       .00000
_refine_ls_goodness_of_fit_all   2.387
_refine_ls_goodness_of_fit_ref   2.404
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .021
_refine_ls_R_factor_gt           .021
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .022
_refine_ls_wR_factor_ref         .022
_reflns_d_resolution_high        .75
_reflns_d_resolution_low         11.233
_reflns_Friedel_coverage         .753
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4730
_reflns_number_total             4800
_reflns_threshold_expression     'I  >  2.0 sig(I)'
_cod_data_source_file            b309556h.txt
_cod_data_source_block           (R)-5h/CuCl2
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C17 H16 Cl2 Cu1 N2 O2 S1'
_cod_database_code               7104900