Ethyl {[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate
Al-Taifi, Elham A.; Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; IUCrData 1 (2016) x161715–; doi:10.1107/S2414314616017156

data_1544439
_publ_section_title
;
 Ethyl
 {[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate
;
_journal_coeditor_code           BV4005
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161715
_journal_paper_doi               10.1107/S2414314616017156
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C20 H20 N2 O4 S'
_chemical_formula_moiety         'C20 H20 N2 O4 S'
_chemical_formula_sum            'C20 H20 N2 O4 S'
_chemical_formula_weight         384.44
_chemical_name_systematic
;
Ethyl
{[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate
;
_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     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.8000(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4883(2)
_cell_length_b                   8.23273(16)
_cell_length_c                   16.8923(3)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4540
_cell_measurement_theta_min      4.0700
_cell_volume                     1871.69(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6913
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.199
_diffrn_reflns_theta_min         3.284
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       irregular
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0702P)^2^+0.4141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3278
_reflns_number_total             3553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4005sup1.cif
_cod_data_source_block           I
_cod_database_code               1544439
_cod_database_fobs_code          1544439