Pharmacophore Modeling, Synthesis, and Antibacterial Evaluation of Chalcones and Derivatives.
Zhang, Mingming; Prior, Allan M.; Maddox, Marcus M.; Shen, Wan-Jou; Hevener, Kirk E.; Bruhn, David F.; Lee, Robin B.; Singh, Aman P.; Reinicke, Justin; Simmons, Charles J.; Hurdle, Julian G.; Lee, Richard E.; Sun, Dianqing; ACS omega 3 (2018) 18343–18360; doi:10.1021/acsomega.8b03174

data_4516155
_publ_section_title
;
 Pharmacophore Modeling, Synthesis, and Antibacterial Evaluation of
 Chalcones and Derivatives.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              18343
_journal_page_last               18360
_journal_paper_doi               10.1021/acsomega.8b03174
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C21 H17 Cl2 N O2'
_chemical_formula_sum            'C21 H17 Cl2 N O2'
_chemical_formula_weight         386.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.030(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.4194(7)
_cell_length_b                   10.6606(5)
_cell_length_c                   11.1508(4)
_cell_measurement_reflns_used    6392
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.0
_cell_volume                     1866.26(14)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'KappaCCD Server Control'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXD97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius CCD camera'
_diffrn_measurement_method       '\f scans \w scans \k offsets'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38906
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         2.309
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN; Otwinowski & Minor'
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             800.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     303
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    0.3743    0.2825    0.1327
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                1965
_reflns_number_total             6406
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            ao8b03174_si_002.cif
_cod_data_source_block           Template
_cod_database_code               4516155