Multifunctional arylsulfonamide derivatives with 5-HT~6~/5-HT~7~ receptor antagonistic activity: a structural study
Kalinowska-Tłuścik, Justyna; Piaskowska, Agata; Kołaczkowski, Marcin; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618013748

data_2021298
_publ_section_title
;
 Multifunctional arylsulfonamide derivatives with 5-HT~6~/5-HT~7~ receptor
 antagonistic activity: a structural study
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618013748
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C25 H28 F2 N3 O3 S2 +, Cl -'
_chemical_formula_moiety         'C25 H28 F2 N3 O3 S2 +, Cl -'
_chemical_formula_sum            'C25 H28 Cl F2 N3 O3 S2'
_chemical_formula_weight         556.07
_chemical_name_systematic
'4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-[4-(5-fluoro-3-methylbenzo[<i>b</i>]thiophene-2-sulfonamido)butyl]piperidin-1-ium chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.972(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.99600(10)
_cell_length_b                   41.1095(5)
_cell_length_c                   10.4904(2)
_cell_measurement_reflns_used    17964
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      78.3413
_cell_measurement_theta_min      3.2224
_cell_volume                     2509.30(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.573
_diffrn_reflns_theta_min         4.302
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.31383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+1.8028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                4690
_reflns_number_total             5288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3705sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021298
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.851
_shelx_hkl_checksum              2236
_shelx_res_checksum              87079
_shelxl_version_number           2014/6
_cod_database_fobs_code 2021298