4-[(4-Ethoxyphenyl)aminoacetyl]-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
Kruszynski, Rafal; Trzesowska, Agata; Czestkowski, Wojciech; Bartczak, Tadeusz J.; Mikiciuk-Olasik, Elżbieta; Acta Crystallographica Section E 62 (2006) o4596–o4598; doi:10.1107/S1600536806036889

data_2210625
_publ_section_title
4-[(4-Ethoxyphenyl)aminoacetyl]-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
_journal_coeditor_code           HB2134
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4596
_journal_page_last               o4598
_journal_paper_doi               10.1107/S1600536806036889
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H25 N3 O4'
_chemical_formula_moiety         'C22 H25 N3 O4'
_chemical_formula_sum            'C22 H25 N3 O4'
_chemical_formula_weight         395.45
_chemical_name_systematic
4-[(4-Ethoxyphenyl)aminoacetyl]-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.21(3)
_cell_angle_beta                 90.10(3)
_cell_angle_gamma                104.64(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6340(10)
_cell_length_b                   10.547(2)
_cell_length_c                   15.276(3)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     1031.1(4)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki <i>et al.</i>,  1998)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990) and
MERCURY (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.946
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        4.22
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.200
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                1787
_reflns_number_total             4518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2134.cif
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2210625
_cod_database_fobs_code          2210625