Crystal structure of 5-{4'-[(2-{2-[2-(2-ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine phosphatase 1B (PTP1B)
Ruddraraju, Kasi Viswanatharaju; Hillebrand, Roman; Barnes, Charles L.; Gates, Kent S.; Acta Crystallographica Section E 71 (2015) 336–338; doi:10.1107/S2056989015003850

data_2240478
_publ_section_title
;
 Crystal structure of
 5-{4'-[(2-{2-[2-(2-ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide
 1,1-dioxide: a potential inhibitor of the enzyme protein tyrosine
 phosphatase 1B (PTP1B)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              336
_journal_page_last               338
_journal_paper_doi               10.1107/S2056989015003850
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H32 N4 O8 S'
_chemical_formula_moiety         'C24 H32 N4 O8 S'
_chemical_formula_sum            'C24 H32 N4 O8 S'
_chemical_formula_weight         536.59
_chemical_name_common
;
Amino-PEG4-substituted-5-aryl-1,2,5-thiadiazolidin-3-one 1,1-dioxides
;
_chemical_name_systematic
;5-{4'-[(2-{2-[2-(2-Ammonioethoxy)ethoxy]ethoxy}ethyl)carbamoyl]-4-methoxy-[1,1'-biphenyl]-3-yl}-3-oxo-1,2,5-thiadiazolidin-2-ide
1,1-dioxide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.3230(10)
_cell_angle_beta                 90.281(2)
_cell_angle_gamma                99.8020(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3483(2)
_cell_length_b                   12.2233(3)
_cell_length_c                   13.9847(4)
_cell_measurement_reflns_used    8971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7
_cell_measurement_theta_min      3.2
_cell_volume                     1232.16(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_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            15014
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.054
_diffrn_reflns_theta_min         3.174
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       Plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0647P)^2^+0.8661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4292
_reflns_number_total             4539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5087sup1.cif
_cod_data_source_block           I
_cod_database_code               2240478
_cod_database_fobs_code          2240478
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              58461
_shelx_res_checksum              24005