A solution phase catalyst for an enantioselective Diels–Alder reaction
C. Mariuska Reynoso-Paz; Marilyn M. Olmstead; Mark J. Kurth; Neil E. Schore; Acta Crystallographica Section E 58 (2002) m310–m312; doi:10.1107/S1600536802009303

data_2201012
_publ_section_title
;
 A solution phase catalyst for an enantioselective Diels--Alder
 reaction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m310
_journal_page_last               m312
_journal_paper_doi               10.1107/S1600536802009303
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C F3 O3 S)2 (C27 H34 N2 O2)], C4 H8 O1'
_chemical_formula_moiety         'C29 H34 Cu F6 N2 O8 S2, C4 H8 O'
_chemical_formula_sum            'C33 H42 Cu F6 N2 O9 S2'
_chemical_formula_weight         852.35
_chemical_name_common
;
Cu(S,S)-bis(isopropyloxazoline)(trifluoromethanesulfonate)~2^.^THF
;
_chemical_name_systematic
;
[(4S,4'S)-4,4',5,5'-Tetrahydro-4,4'-diisopropyl-2,2'-
(dibenzylmethylene)dioxazole-\k^2^N,N']bis(trifluoromethanesulfonato-
kO)copper(II) tetrahydrofuran
solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5996(14)
_cell_length_b                   17.933(2)
_cell_length_c                   19.575(3)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     3720.9(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50497
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.258
_refine_ls_abs_structure_details 'Flack (1983), 0000 Friedel reflections'
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         11771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.032P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                10510
_reflns_number_total             11771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6005.cif
_cod_data_source_block           4
_cod_original_cell_volume        3720.7(8)
_cod_database_code               2201012
_cod_database_fobs_code          2201012