{4(<i>S</i>)-(Piperidin-1-ylcarbonyl)-4-[3-(trifluoromethyl)phenylsulfonamido]butyl}guanidinium chloride: a model of a graftable thrombin inhibitor
Michaux, Catherine; Salvagnini, Claudio; Norberg, Bernadette; Marchand-Brynaert, Jacqueline; Wouters, Johan; Acta Crystallographica Section C 62 (2006) o691–o693; doi:10.1107/S0108270106047640

data_2015693
_publ_section_title
;{4(<i>S</i>)-(Piperidin-1-ylcarbonyl)-4-[3-(trifluoromethyl)phenylsulfonamido]butyl}guanidinium
 chloride: a model of a graftable thrombin inhibitor
;
_journal_coeditor_code           GG3050
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o691
_journal_page_last               o693
_journal_paper_doi               10.1107/S0108270106047640
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H27 F3 N5 O3 S + , Cl -'
_chemical_formula_moiety         'C18 H27 F3 N5 O3 S + , Cl -'
_chemical_formula_sum            'C18 H27 Cl F3 N5 O3 S'
_chemical_formula_weight         485.96
_chemical_name_systematic
;
{4(S)-(Piperidin-1-ylcarbonyl)-4-[3-
(trifluoromethyl)benzenesulfonamido]butyl}guanidinium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3710(10)
_cell_length_b                   9.3510(10)
_cell_length_c                   29.554(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      17.7
_cell_volume                     2313.4(4)
_computing_cell_refinement       'CAD-4 MACH3'
_computing_data_collection       'CAD-4 MACH3 (Nonius, 2000)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2740
_diffrn_reflns_theta_full        75.04
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.402
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.4728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                2579
_reflns_number_total             2740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3050.cif
_cod_data_source_block           I
_cod_database_code               2015693
_cod_database_fobs_code          2015693