Molecular packings and specific-bonding patterns in sulfonamides
Blatova, Olga A.; Asiri, Abdullah M.; Al-amshany, Zahra M.; Arshad, Muhammad Nadeem; Blatov, Vladislav A.; New Journal of Chemistry 38 (2014) 4099–; doi:10.1039/C4NJ00392F

data_7054410
_publ_section_title
;
 Molecular packings and specific-bonding patterns in sulfonamides
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4099
_journal_paper_doi               10.1039/C4NJ00392F
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C23 H21 Br N2 O4 S'
_chemical_formula_sum            'C23 H21 Br N2 O4 S'
_chemical_formula_weight         501.39
_chemical_name_common
;
<i>N</i>'-[(1<i>E</i>,2<i>E</i>)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)
prop-2-en-1-ylidene]benzenesulfonohydrazide
;
_chemical_name_systematic
; 
<i>N</i>'-[(1<i>E</i>,2<i>E</i>)-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)
prop-2-en-1-ylidene]benzenesulfonohydrazide
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3535(2)
_cell_length_b                   15.3411(3)
_cell_length_c                   17.7711(5)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.3558
_cell_measurement_theta_min      2.8781
_cell_volume                     2254.76(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22055
_diffrn_reflns_theta_full        76.55
_diffrn_reflns_theta_max         76.55
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+1.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                4244
_reflns_number_total             4720
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7054153
_cod_data_source_file            c4nj00392f3.cif
_cod_data_source_block           c:\nadeem
_cod_original_sg_symbol_H-M      'P 2 1/c'
_cod_database_code               7054410