An additional methylene group driving the conformation and assembly of two arylsulfonamide <i>para</i>-alkoxychalcone hybrids
de Castro, Mirian R. C.; Aragão, Angelo Q.; Napolitano, Hamilton B.; Noda-Perez, Caridad; Martins, Felipe T.; Acta Crystallographica Section C 69 (2013) 267–272; doi:10.1107/S0108270113002291

data_2018842
_publ_section_title
;
 An additional methylene group driving the conformation and assembly of
 two arylsulfonamide <i>para</i>-alkoxychalcone hybrids
;
_journal_coeditor_code           UK3058
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              267
_journal_page_last               272
_journal_paper_doi               10.1107/S0108270113002291
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H19 N O4 S'
_chemical_formula_moiety         'C22 H19 N O4 S'
_chemical_formula_sum            'C22 H19 N O4 S'
_chemical_formula_weight         393.44
_chemical_name_systematic
<i>N</i>-{4-[(<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enoyl]phenyl}benzenesulfonamide
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.0750(10)
_cell_angle_beta                 81.6650(10)
_cell_angle_gamma                80.4370(10)
_cell_formula_units_Z            4
_cell_length_a                   11.8650(3)
_cell_length_b                   12.2420(3)
_cell_length_c                   14.7287(3)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.750
_cell_measurement_theta_min      2.402
_cell_volume                     1948.99(8)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22723
_diffrn_reflns_theta_full        26.92
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.7349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                5268
_reflns_number_total             8378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018842
_cod_database_fobs_code          2018842