Diethyl <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl-3,6-dioxopiperazine-2,5-carboxylate
Polaske, Nathan W.; Nichol, Gary S.; Olenyuk, Bogdan; Acta Crystallographica Section E 65 (2009) o1583–o1584; doi:10.1107/S1600536809022211

data_2222303
_publ_section_title
;Diethyl
 <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl-3,6-dioxopiperazine-2,5-carboxylate
;
_journal_coeditor_code           FJ2226
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1583
_journal_page_last               o1584
_journal_paper_doi               10.1107/S1600536809022211
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H34 N2 O8 S2'
_chemical_formula_moiety         'C28 H34 N2 O8 S2'
_chemical_formula_sum            'C28 H34 N2 O8 S2'
_chemical_formula_weight         590.69
_chemical_name_systematic
;
Diethyl <i>trans</i>-2,5-bis(4-methoxybenzylsulfanyl)-1,4-dimethyl-
3,6-dioxopiperazine-2,5-carboxylate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.704(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.290(2)
_cell_length_b                   8.2259(16)
_cell_length_c                   16.593(3)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.26
_cell_volume                     1450.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2009) and local
programs
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'Thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11556
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2778
_reflns_number_total             3522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2226.cif
_cod_data_source_block           I
_cod_original_cell_volume        1450.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222303
_cod_database_fobs_code          2222303