Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity
Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013271

data_2108565
_publ_section_title
;
 Intermolecular interaction energies and molecular conformations in
 <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in
 vitro</i> antifungal activity
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013271
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C18 H12 Cl4 N2 O'
_chemical_formula_sum            'C18 H12 Cl4 N2 O'
_chemical_formula_weight         414.10
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                76.483(9)
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_cell_angle_gamma                78.976(9)
_cell_formula_units_Z            2
_cell_length_a                   4.4932(5)
_cell_length_b                   10.9707(11)
_cell_length_c                   18.786(2)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      3.2190
_cell_volume                     881.25(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.998
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; 
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0398
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_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18954
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.262
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0530P)^2^+0.7031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2874
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {a9e14cba-9b22-4038-81a8-4cb9d9fa73db}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            xk5059sup1.cif
_cod_data_source_block           4f
_cod_database_code               2108565
_cod_database_fobs_code          2108565
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              71521
_shelx_hkl_checksum              90163