2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]-6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide
Wu, Xuefen; Chen, Xi; Hou, Yimin; Acta Crystallographica Section E 67 (2011) o3482–; doi:10.1107/S1600536811049749

data_2232690
_publ_section_title
;
 2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]-6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide
;
_journal_coeditor_code           GK2433
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3482
_journal_paper_doi               10.1107/S1600536811049749
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H28 N4 O6'
_chemical_formula_moiety         'C18 H28 N4 O6'
_chemical_formula_sum            'C18 H28 N4 O6'
_chemical_formula_weight         396.44
_chemical_melting_point          426
_chemical_name_systematic
;
2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]-
6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide
;
_space_group_IT_number           5
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_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 117.1630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1662(16)
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_cell_length_c                   22.565(2)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      0.98
_cell_volume                     4177.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                2956
_reflns_number_total             5062
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2433.cif
_cod_data_source_block           I
_cod_original_cell_volume        4177.8(6)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2232690
_cod_database_fobs_code          2232690