1-(4-Ethoxybenzoyl)-4-(4-methoxyphenyl)thiosemicarbazide
Khanum, Saira; Farman, Muhammad; Rama, Nasim H.; Hameed, Shahid; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o2604–o2605; doi:10.1107/S1600536809036599

data_2223619
_publ_section_title
;
 1-(4-Ethoxybenzoyl)-4-(4-methoxyphenyl)thiosemicarbazide
;
_journal_coeditor_code           BT5057
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2604
_journal_page_last               o2605
_journal_paper_doi               10.1107/S1600536809036599
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H19 N3 O3 S'
_chemical_formula_moiety         'C17 H19 N3 O3 S'
_chemical_formula_sum            'C17 H19 N3 O3 S'
_chemical_formula_weight         345.41
_chemical_name_systematic
;
1-(4-Ethoxybenzoyl)-4-(4-methoxyphenyl)thiosemicarbazide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.0922(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.40429(13)
_cell_length_b                   9.67120(9)
_cell_length_c                   11.69922(9)
_cell_measurement_reflns_used    16506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7434
_cell_measurement_theta_min      2.2814
_cell_volume                     1736.05(3)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44704
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.226
_refine_ls_abs_structure_details 'Flack  (1983), 4562 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                6348
_reflns_number_total             9918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223619
_cod_database_fobs_code          2223619