2-(1-Ethyl-5-methoxy-1<i>H</i>-indol-3-yl)-<i>N</i>-(4-methoxyphenyl)-2-oxoacetamide
Chen, Li-Ting; Lu, Yan-Ling; Chen, Hong; Zhou, Jing; Acta Crystallographica Section E 67 (2011) o358–; doi:10.1107/S1600536810054668

data_2229272
_publ_section_title
;
 2-(1-Ethyl-5-methoxy-1<i>H</i>-indol-3-yl)-<i>N</i>-(4-methoxyphenyl)-2-oxoacetamide
;
_journal_coeditor_code           XU5111
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o358
_journal_paper_doi               10.1107/S1600536810054668
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H20 N2 O4'
_chemical_formula_moiety         'C20 H20 N2 O4'
_chemical_formula_sum            'C20 H20 N2 O4'
_chemical_formula_weight         352.38
_chemical_name_systematic
;
2-(1-Ethyl-5-methoxy-1<i>H</i>-indol-3-yl)-<i>N</i>-(4-methoxyphenyl)-
2-oxoacetamide
;
_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                 105.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3622(17)
_cell_length_b                   35.073(7)
_cell_length_c                   12.280(3)
_cell_measurement_reflns_used    7641
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.898
_cell_measurement_theta_min      1.720
_cell_volume                     3472.3(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_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      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33298
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.72
_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_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.0172(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         7700
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0684P)^2^+0.2586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                6293
_reflns_number_total             7700
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5111.cif
_cod_data_source_block           I
_cod_original_cell_volume        3472.1(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229272
_cod_database_fobs_code          2229272