5-(2-Benzoylethenyl)-<i>N</i>-benzyl-2-methoxybenzenesulfonamide
Andrighetti-Fröhner, Carla R.; Joussef, Antônio C.; Simões, Cláudia M. O.; Nunes, Ricardo J.; Bortoluzzi, Adailton J.; Acta Crystallographica Section E 63 (2007) o3275–o3276; doi:10.1107/S1600536807029303

data_2214053
_publ_section_title
;
 5-(2-Benzoylethenyl)-<i>N</i>-benzyl-2-methoxybenzenesulfonamide
;
_journal_coeditor_code           BH2110
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3275
_journal_page_last               o3276
_journal_paper_doi               10.1107/S1600536807029303
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H21 N O4 S'
_chemical_formula_moiety         'C23 H21 N O4 S'
_chemical_formula_sum            'C23 H21 N O4 S'
_chemical_formula_weight         407.47
_chemical_melting_point          .44E-305
_chemical_name_systematic
;
5-(2-Benzoylethenyl)-<i>N</i>-benzyl-2-methoxybenzenesulfonamide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.880(10)
_cell_angle_beta                 68.790(10)
_cell_angle_gamma                65.400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3671(12)
_cell_length_b                   10.3750(8)
_cell_length_c                   10.7977(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.43
_cell_measurement_theta_min      6.65
_cell_volume                     981.9(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXL97
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3694
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(PLATON; Spek, 2003; North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0472
_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^)+(0.067P)^2^+0.4657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                2573
_reflns_number_total             3490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2110.cif
_cod_data_source_block           I
_cod_database_code               2214053
_cod_database_fobs_code          2214053