Ethyl 2-[4-(4-methoxybenzyl)-3-methyl-6-oxopyridazin-1-yl]acetate
Zaoui, Younes; Assila, Hamza; Mague, Joel T.; Alsubari, Abdulsalam; Taoufik, Jamal; Ramli, Youssef; Ansar, Mhammed; IUCrData 7 (2022) x220582–; doi:10.1107/S241431462200582X

data_1567082
_publ_section_title
;
 Ethyl 2-[4-(4-methoxybenzyl)-3-methyl-6-oxopyridazin-1-yl]acetate
;
_journal_coeditor_code           TK4077
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x220582
_journal_paper_doi               10.1107/S241431462200582X
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C17 H20 N2 O4'
_chemical_formula_moiety         'C17 H20 N2 O4'
_chemical_formula_sum            'C17 H20 N2 O4'
_chemical_formula_weight         316.35
_chemical_name_systematic
;
Ethyl 2-[4-(4-methoxybenzyl)-3-methyl-6-oxopyridazin-1-yl]acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 104.4540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.0488(9)
_cell_length_b                   8.1149(3)
_cell_length_c                   18.3223(7)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2944
_cell_measurement_theta_min      2.2958
_cell_volume                     3318.5(2)
_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      298(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30517
_diffrn_reflns_theta_full        28.650
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.825
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.256
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0899P)^2^+0.4855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                3151
_reflns_number_total             4288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4077sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567082
_cod_database_fobs_code          1567082
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              64525
_shelx_res_checksum              98787