4-[(4-Ethoxyphenyl)aminoacetyl]-1,2,3,4-tetrahydroquinoxalin-2-one
Kruszynski, Rafal; Bartczak, Tadeusz J.; Mikiciuk-Olasik, Elżbieta; Acta Crystallographica Section E 58 (2002) o98–o101; doi:10.1107/S1600536801021742

data_2200926
_publ_section_title
;
 4-[(4-Ethoxyphenyl)aminoacetyl]-1,2,3,4-tetrahydroquinoxalin-2-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o98
_journal_page_last               o101
_journal_paper_doi               10.1107/S1600536801021742
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H21 N3 O4'
_chemical_formula_moiety         'C20 H21 N3 O4'
_chemical_formula_sum            'C20 H21 N3 O4'
_chemical_formula_weight         367.40
_chemical_name_systematic
;4-(2-Acetyl-2-(4-ethoxyphenyl)amino-1-oxoethyl)-1,2,3,4-
tetrahydro-2-quinoxalinone
;
_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                 99.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2890(10)
_cell_length_b                   12.117(2)
_cell_length_c                   19.225(3)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     1902.3(5)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al, 1998)'
_computing_molecular_graphics
'XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .889
_diffrn_measured_fraction_theta_max .890
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54052
_diffrn_reflns_av_R_equivalents  .0343
_diffrn_reflns_av_sigmaI/netI    .0607
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4204
_diffrn_reflns_theta_full        80.59
_diffrn_reflns_theta_max         80.59
_diffrn_reflns_theta_min         4.33
_diffrn_standards_decay_%        -4.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .746
_exptl_absorpt_correction_T_max  .715
_exptl_absorpt_correction_T_min  .692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             776
_exptl_crystal_size_rad          .51
_refine_diff_density_max         .576
_refine_diff_density_min         -.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .962
_refine_ls_R_factor_all          .1625
_refine_ls_R_factor_gt           .0742
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1581P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .2184
_refine_ls_wR_factor_ref         .2477
_reflns_number_gt                1952
_reflns_number_total             3916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6123.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200926
_cod_database_fobs_code          2200926