Crystal structure of <i>N</i>'-[(1<i>E</i>)-1-(6-methyl-2,4-dioxo-3,4-dihydro-2<i>H</i>-pyran-3-ylidene)ethyl]benzenesulfonohydrazide
Asegbeloyin, Jonnie N.; Ujam, Oguejiofo T.; Ngige, Chizoba M.; Onwukeme, Valentine I.; Groutso, Tania; Acta Crystallographica Section E 70 (2014) o1179–o1180; doi:10.1107/S1600536814022648

data_2240100
_publ_section_title
;
 Crystal structure of
 <i>N</i>'-[(1<i>E</i>)-1-(6-methyl-2,4-dioxo-3,4-dihydro-2<i>H</i>-pyran-3-ylidene)ethyl]benzenesulfonohydrazide
;
_journal_coeditor_code           WM5072
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1179
_journal_page_last               o1180
_journal_paper_doi               10.1107/S1600536814022648
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H14 N2 O5 S'
_chemical_formula_moiety         'C14 H14 N2 O5 S'
_chemical_formula_sum            'C14 H14 N2 O5 S'
_chemical_formula_weight         322.33
_chemical_melting_point          473
_chemical_name_systematic
<i>N</i>'-[(1<i>E</i>)-1-(6-Methyl-2,4-dioxo-3,4-dihydro-2<i>H</i>-pyran-3-ylidene)ethyl]benzenesulfonohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.282(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4797(4)
_cell_length_b                   15.2458(7)
_cell_length_c                   12.7820(6)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.67
_cell_volume                     1453.51(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17170
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.4046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2817
_reflns_number_total             3484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5072sup1.cif
_cod_data_source_block           I
_cod_database_code               2240100
_cod_database_fobs_code          2240100
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              57139
_shelx_res_checksum              40119
_shelxl_version_number           .2013