Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
Abad, Nadeem; Sebhaoui, Jihad; El Bakri, Youness; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x180596–; doi:10.1107/S2414314618005965

data_1549351
_publ_section_title
;
 Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
;
_journal_coeditor_code           ZQ4028
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180596
_journal_paper_doi               10.1107/S2414314618005965
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C12 H14 N2 O3'
_chemical_formula_moiety         'C12 H14 N2 O3'
_chemical_formula_sum            'C12 H14 N2 O3'
_chemical_formula_weight         234.25
_chemical_name_systematic
;
Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           SHELXL-2018/1
_cell_angle_alpha                84.072(7)
_cell_angle_beta                 81.473(5)
_cell_angle_gamma                85.140(5)
_cell_formula_units_Z            2
_cell_length_a                   4.8082(18)
_cell_length_b                   8.260(3)
_cell_length_c                   14.413(6)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2381
_cell_measurement_theta_min      2.7532
_cell_volume                     561.7(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.823
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         9489
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1018P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                4504
_reflns_number_total             9489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4028sup1.cif
_cod_data_source_block           I
_cod_database_code               1549351
_cod_database_fobs_code          1549351
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              31584
_shelx_res_checksum              78804