Antibacterial 4-amino-<i>N</i>-(5-methylisoxazol-3-yl)-<i>N</i>-[(4-oxo-2-phenyl-4<i>H</i>-1-benzopyran-6-yl)methyl]benzenesulfonamide
Özbey, Süheyla; Akbaş, Arzu; Ayhan-Kilcigil, Gülgün; Ertan, Rahmiye; Acta Crystallographica Section C 61 (2005) o559–o561; doi:10.1107/S0108270105023759

data_2014960
_publ_section_title
;Antibacterial
 4-amino-<i>N</i>-(5-methylisoxazol-3-yl)-<i>N</i>-[(4-oxo-2-phenyl-4<i>H</i>-1-benzopyran-6-yl)methyl]benzenesulfonamide
;
_journal_coeditor_code           AV1251
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o559
_journal_page_last               o561
_journal_paper_doi               10.1107/S0108270105023759
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H21 N3 O5 S1'
_chemical_formula_moiety         'C26 H21 N3 O5 S1'
_chemical_formula_sum            'C26 H21 N3 O5 S'
_chemical_formula_weight         487.53
_chemical_name_systematic
;
4-amino-N-(5-methylisoxazol-3-yl)-N-[(4-oxo-2-phenyl-4H-1-benzopyran-6-
yl)methyl]benzensulfonamide
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.185(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.824(2)
_cell_length_b                   23.183(4)
_cell_length_c                   11.305(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      9.19
_cell_volume                     2299.2(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4875
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.04sin\q/\l]  where P = 0.33333Fo^2^ +
0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                2022
_reflns_number_total             4641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1251.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H21 N3 O5 S1'
_cod_database_code               2014960
_cod_database_fobs_code          2014960