4-[(1,3-Dioxo-2,3-dihydro-1<i>H</i>-benzo[<i>de</i>]isoquinolin-2-yl)methyl]-<i>N</i>'-[(<i>E</i>)-4-nitrobenzylidene]benzenesulfonohydrazide dimethyl sulfoxide monosolvate
Bortoluzzi, Adailton J.; Policarpi, Everton B.; Mora, Cristiano; Oliveira, Kely N.; Nunes, Ricardo J.; Acta Crystallographica Section E 67 (2011) o627–o628; doi:10.1107/S1600536811004697

data_2229367
_publ_section_title
;
 4-[(1,3-Dioxo-2,3-dihydro-1<i>H</i>-benzo[<i>de</i>]isoquinolin-2-yl)methyl]-<i>N</i>'-[(<i>E</i>)-4-nitrobenzylidene]benzenesulfonohydrazide
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           FF2001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o627
_journal_page_last               o628
_journal_paper_doi               10.1107/S1600536811004697
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H18 N4 O6 S, C2 H6 O S'
_chemical_formula_moiety         'C26 H18 N4 O6 S, C2 H6 O S'
_chemical_formula_sum            'C28 H24 N4 O7 S2'
_chemical_formula_weight         592.63
_chemical_name_systematic
;
4-[(1,3-Dioxo-2,3-dihydro-1<i>H</i>-benzo[<i>de</i>]isoquinolin-2-yl)methyl]-
<i>N</i>'-[(<i>E</i>)-4-nitrobenzylidene]benzenesulfonohydrazide
dimethyl sulfoxide monosolvate
;
_space_group_IT_number           2
_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                107.268(7)
_cell_angle_beta                 101.789(7)
_cell_angle_gamma                96.319(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1520(10)
_cell_length_b                   11.9710(10)
_cell_length_c                   13.9100(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.41
_cell_measurement_theta_min      8.53
_cell_volume                     1400.6(2)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5055
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.425
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0792P)^2^+0.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                3075
_reflns_number_total             4737
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2001.cif
_cod_data_source_block           I
_cod_database_code               2229367
_cod_database_fobs_code          2229367