4-[2-(1-Acetyl-2-oxopropylidene)hydrazino]-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamide
Rai, Priyanka; Upadhyay, Shalini; Nethaji, M.; Upadhyay, K. K.; Acta Crystallographica Section E 65 (2009) o1397–; doi:10.1107/S1600536809018765

data_2222165
_publ_section_title
4-[2-(1-Acetyl-2-oxopropylidene)hydrazino]-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamide
_journal_coeditor_code           TK2450
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1397
_journal_paper_doi               10.1107/S1600536809018765
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H15 N5 O4 S'
_chemical_formula_moiety         'C15 H15 N5 O4 S'
_chemical_formula_sum            'C15 H15 N5 O4 S'
_chemical_formula_weight         361.38
_chemical_melting_point          508
_chemical_name_systematic
;
4-[2-(1-Acetyl-2-oxopropylidene)hydrazino]-<i>N</i>-(pyrimidin-2-
yl)benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 101.877(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.354(3)
_cell_length_b                   5.7875(13)
_cell_length_c                   25.974(6)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1670.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17935
_diffrn_reflns_theta_full        28.2
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max_lt       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^)+(0.0735P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.126
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                3164
_reflns_number_total             3999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2450.cif
_cod_data_source_block           I
_cod_original_cell_volume        1670.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222165
_cod_database_fobs_code          2222165