1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
Abad, Nadeem; Ramli, Youssef; Sebbar, Nada Kheira; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.; IUCrData 3 (2018) x180482–; doi:10.1107/S2414314618004820

data_1549342
_publ_section_title
;
 1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
;
_journal_coeditor_code           SJ4170
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180482
_journal_paper_doi               10.1107/S2414314618004820
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C16 H19 N5 O'
_chemical_formula_moiety         'C16 H19 N5 O'
_chemical_formula_sum            'C16 H19 N5 O'
_chemical_formula_weight         297.36
_chemical_name_systematic
1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.084(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8299(8)
_cell_length_b                   10.6270(4)
_cell_length_c                   9.2041(3)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2760
_cell_measurement_theta_min      5.0270
_cell_volume                     1532.97(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5580
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.411
_diffrn_reflns_theta_min         5.028
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0798P)^2^+0.4446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                2257
_reflns_number_total             2887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4170sup1.cif
_cod_data_source_block           I
_cod_database_code               1549342
_cod_database_fobs_code          1549342
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              12576
_shelx_res_checksum              47348