<i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA~2~ receptor antagonist
Bambi-Nyanguile, Sylvie-Mireille; Mangwala Kimpende, Peter; Pirotte, Bernard; Van Meervelt, Luc; Acta Crystallographica Section C 69 (2013) 901–903; doi:10.1107/S010827011301771X

data_2019108
_publ_section_title
;
 <i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea,
 a new TXA~2~ receptor antagonist
;
_journal_coeditor_code           UK3071
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              901
_journal_page_last               903
_journal_paper_doi               10.1107/S010827011301771X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H21 N3 O4 S'
_chemical_formula_moiety         'C19 H21 N3 O4 S'
_chemical_formula_sum            'C19 H21 N3 O4 S'
_chemical_formula_weight         387.45
_chemical_name_systematic
<i>N</i>-<i>tert</i>-Butyl-<i>N</i>'-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.534(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6408(5)
_cell_length_b                   15.8571(4)
_cell_length_c                   24.8678(9)
_cell_measurement_reflns_used    11196
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      26.9980
_cell_measurement_theta_min      3.2660
_cell_volume                     4188.0(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      289(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova diffractometer (single source at offset, Eos detector)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0733
_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^)+(0.0449P)^2^+4.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                5931
_reflns_number_total             8550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3071.cif
_cod_data_source_block           I
_cod_database_code               2019108
_cod_database_fobs_code          2019108