New organofluorine building blocks: inhibition of the malarial aspartic proteases plasmepsin II and IV by alicyclic α,α-difluoroketone hydrates
Fäh, Christoph; Hardegger, Leo A.; Baitsch, Lukas; Schweizer, W. Bernd; Meyer, Solange; Bur, Daniel; Diederich, François; Organic & Biomolecular Chemistry 7 (2009) 3947–3957; doi:10.1039/b908489d

data_7150721
_publ_section_title
;
 New organofluorine building blocks: inhibition of the malarial
 aspartic proteases plasmepsin II and IV by alicyclic
 \a,\a-difluoroketone hydrates
;
_journal_issue                   19
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3947
_journal_page_last               3957
_journal_paper_doi               10.1039/b908489d
_journal_volume                  7
_journal_year                    2009
_chemical_compound_source        'Diederich laboratory'
_chemical_formula_moiety         'C30 H35 F2 N O3 '
_chemical_formula_sum            'C30 H35 F2 N O3'
_chemical_formula_weight         495.610
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0801(5)
_cell_length_b                   18.6531(7)
_cell_length_c                   19.7040(6)
_cell_measurement_reflns_used    15871
_cell_measurement_temperature    233
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.425
_cell_volume                     5542.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.06401
_diffrn_orient_matrix_UB_12      -0.00447
_diffrn_orient_matrix_UB_13      -0.01675
_diffrn_orient_matrix_UB_21      0.01396
_diffrn_orient_matrix_UB_22      0.01781
_diffrn_orient_matrix_UB_23      0.04860
_diffrn_orient_matrix_UB_31      0.00116
_diffrn_orient_matrix_UB_32      -0.04775
_diffrn_orient_matrix_UB_33      0.01717
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9715
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2112.0
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9408
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                6973
_reflns_number_total             9408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908489d.txt
_cod_data_source_block           27
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P n 21 a '
_cod_original_formula_sum        'C30 H35 F2 N O3 '
_cod_database_code               7150721