<i>N</i>^2^-Cyano-<i>N</i>^1^-isopropyl-<i>N</i>^3^-[4-(3-methylphenylamino)-3-pyridylsulfonyl]guanidine
Dupont, L.; Masereel, B.; de Tullio, P.; Pirotte, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 505–507; doi:10.1107/S0108270194010346

data_2003295
_publ_section_title
<i>N</i>^2^-Cyano-<i>N</i>^1^-isopropyl-<i>N</i>^3^-[4-(3-methylphenylamino)-3-pyridylsulfonyl]guanidine
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              505
_journal_page_last               507
_journal_paper_doi               10.1107/S0108270194010346
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' Laboratory of Medicinal Chemistry, Univ. of Liege'
_chemical_formula_analytical     'C17 H20 N6 O2 S'
_chemical_formula_sum            'C17 H20 N6 O2 S'
_chemical_formula_weight         372.45
_chemical_name_systematic
;
 N-Cyano-N'-Isopropyl-N"-((4-(3'-Methylphenylamino)Pyrid-3-yl)Sulfonyl)
 Guanidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.975(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7356(10)
_cell_length_b                   13.5707(14)
_cell_length_c                   12.4426(11)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.19
_cell_measurement_theta_min      25.20
_cell_volume                     1850.3(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'PLUTO (Motherwell, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2667
_diffrn_reflns_theta_max         57.50
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        4.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.6808
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.0077(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment
' H atoms were included as riding atoms at calculated positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0854P)^2^]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_obs         0.1060
_reflns_number_observed          1854
_reflns_number_total             2537
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1139.cif
_cod_data_source_block           sm0151
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003295
_cod_database_fobs_code          2003295