Crystal engineering of exemestane to obtain a co-crystal with enhanced urease inhibition activity
Fatima, Syeda Saima; Kumar, Rajesh; Choudhary, M. Iqbal; Yousuf, Sammer; IUCrJ 7 (2020) 105–112; doi:10.1107/S2052252519016142

data_1556731
_publ_section_title
;
 Crystal engineering of exemestane to obtain a co-crystal with enhanced
 urease inhibition activity
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              105
_journal_page_last               112
_journal_paper_doi               10.1107/S2052252519016142
_journal_volume                  7
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H24 O2, C H4 N2 S'
_chemical_formula_sum            'C21 H28 N2 O2 S'
_chemical_formula_weight         372.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier Synthesis Method'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.568(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3797(14)
_cell_length_b                   8.3706(11)
_cell_length_c                   10.7275(14)
_cell_measurement_reflns_used    1442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.42
_cell_volume                     897.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6563
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         1.971
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLES
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.382
_reflns_Friedel_fraction_full    0.518
_reflns_Friedel_fraction_max     0.436
_reflns_number_gt                2402
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ed5021.cif
_cod_data_source_block           Exemestane-thiourea
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct method' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1556730--1556731.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1556731
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              68865
_shelx_hkl_checksum              40575