1-<i>tert</i>-Butyl-2-(<i>tert</i>-butoxysulfanyl)-1-(3,5-dimethylbenzoyl)-2-(4-ethylbenzoyl)hydrazine
Shang, Jian; Wang, Qing-Min; Huang, Run-Qiu; Chen, Li; Guo, Jian-Hua; Acta Crystallographica Section E 62 (2006) o3778–o3779; doi:10.1107/S1600536806030510

data_2210350
_publ_section_title
1-<i>tert</i>-Butyl-2-(<i>tert</i>-butoxysulfanyl)-1-(3,5-dimethylbenzoyl)-2-(4-ethylbenzoyl)hydrazine
_journal_coeditor_code           OB2040
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3778
_journal_page_last               o3779
_journal_paper_doi               10.1107/S1600536806030510
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C26 H36 N2 O3 S'
_chemical_formula_moiety         'C26 H36 N2 O3 S'
_chemical_formula_sum            'C26 H36 N2 O3 S'
_chemical_formula_weight         456.63
_chemical_name_systematic
;
1-tert-Butyl-2-(tert-butyloxysulfanyl)1-(3,5-dimethylbenzoyl)-
2-(4-ethylbenzoyl)hydrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.298(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.163(5)
_cell_length_b                   10.422(4)
_cell_length_c                   23.031(10)
_cell_measurement_reflns_used    3267
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.47
_cell_volume                     2675(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.645483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0428
_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^)+(0.048P)^2^+0.7023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3488
_reflns_number_total             4727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2675.2(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2210350
_cod_database_fobs_code          2210350