Crystal structure and Hirshfeld surface analysis of ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
Abad, Nadeem; Ramli, Youssef; Hökelek, Tuncer; Sebbar, Nada Kheira; Mague, Joel T.; Essassi, El Mokhtar; Acta Crystallographica Section E 74 (2018) 1648–1652; doi:10.1107/S2056989018014561

data_2242693
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of ethyl
 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
;
_journal_coeditor_code           XU5945
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1648
_journal_page_last               1652
_journal_paper_doi               10.1107/S2056989018014561
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H17 N5 O3'
_chemical_formula_moiety         'C16 H17 N5 O3'
_chemical_formula_sum            'C16 H17 N5 O3'
_chemical_formula_weight         327.34
_chemical_name_systematic
'Ethyl 2-{4-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                95.356(3)
_cell_angle_beta                 92.867(3)
_cell_angle_gamma                100.291(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2061(15)
_cell_length_b                   10.237(2)
_cell_length_c                   10.694(2)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1198
_cell_measurement_theta_min      2.6455
_cell_volume                     771.0(3)
_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>SHELXL2018/1</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 0.997
_diffrn_measured_fraction_theta_max 0.945
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14566
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         1.917
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         14566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                7794
_reflns_number_total             14566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5945sup1.cif
_cod_data_source_block           I
_cod_database_code               2242693
_cod_database_fobs_code          2242693
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.987