4-(2-Benzylaminoacetyl)-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) o3974–o3976; doi:10.1107/S1600536806032661

data_2210124
_publ_section_title
;
 4-(2-Benzylaminoacetyl)-1,2,3,4-tetrahydroquinoxalin-2-one
;
_journal_coeditor_code           BT2171
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3974
_journal_page_last               o3976
_journal_paper_doi               10.1107/S1600536806032661
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 N3 O2'
_chemical_formula_moiety         'C17 H17 N3 O2'
_chemical_formula_sum            'C17 H17 N3 O2'
_chemical_formula_weight         295.34
_chemical_name_systematic
;
4-(2-Benzylaminoacetyl)-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   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.77(3)
_cell_angle_beta                 93.16(3)
_cell_angle_gamma                96.04(3)
_cell_formula_units_Z            2
_cell_length_a                   4.7010(10)
_cell_length_b                   12.415(2)
_cell_length_c                   14.083(3)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     760.5(3)
_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, 1990b)
ORTEP-3 (Version 1.062; Farrugia, 1997) and
MERCURY (Version 1.4; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL97 and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.960
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3332
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         80.71
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        11.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.077P)^2^+0.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2835
_reflns_number_total             3191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2171.cif
_cod_data_source_block           II
_cod_database_code               2210124
_cod_database_fobs_code          2210124