1-<i>tert</i>-Butyl-2-(4-ethylbenzoyl)-1-(2-mercapto-3,5-dimethylbenzoyl)hydrazine
Shang, Jian; Wang, Qing-Min; Huang, Run-Qiu; Chen, Li; Song, Hai-Bin; Mao, Chun-Hui; Acta Crystallographica Section E 61 (2005) o1043–o1045; doi:10.1107/S1600536805008123

data_2205458
_publ_section_title
1-<i>tert</i>-Butyl-2-(4-ethylbenzoyl)-1-(2-mercapto-3,5-dimethylbenzoyl)hydrazine
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1043
_journal_page_last               o1045
_journal_paper_doi               10.1107/S1600536805008123
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H28 N2 O2 S'
_chemical_formula_moiety         'C22 H28 N2 O2 S'
_chemical_formula_sum            'C22 H28 N2 O2 S'
_chemical_formula_weight         384.52
_chemical_name_systematic
;
1-tert-Butyl-2-(4-ethylbenzoyl)-1-(2-mercapto-3,5-dimethylbenzoyl)hydrazine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.776(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.656(3)
_cell_length_b                   9.960(3)
_cell_length_c                   18.796(5)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      3.00
_cell_volume                     2162.0(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12135
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4433
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0595
_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^)+(0.083P)^2^+0.0808P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2103
_reflns_number_total             4433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6453.cif
_cod_data_source_block           I
_cod_original_cell_volume        2162.1(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205458
_cod_database_fobs_code          2205458