5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Al-Taifi, Elham A.; IUCrData 2 (2017) x171700–; doi:10.1107/S241431461701700X

data_1548789
_publ_section_title
;
 5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile
;
_journal_coeditor_code           TK4041
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171700
_journal_paper_doi               10.1107/S241431461701700X
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H15 N3 O2 S'
_chemical_formula_moiety         'C18 H15 N3 O2 S'
_chemical_formula_sum            'C18 H15 N3 O2 S'
_chemical_formula_weight         337.39
_chemical_name_systematic
5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-2-carbonitrile
_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-2014/7
_cell_angle_alpha                107.331(3)
_cell_angle_beta                 109.298(2)
_cell_angle_gamma                99.272(3)
_cell_formula_units_Z            4
_cell_length_a                   10.5214(4)
_cell_length_b                   13.2896(6)
_cell_length_c                   13.3680(6)
_cell_measurement_reflns_used    7503
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.4457
_cell_measurement_theta_min      3.6384
_cell_volume                     1612.66(13)
_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>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12139
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.438
_diffrn_reflns_theta_min         3.638
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0371P)^2^+2.7497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                4333
_reflns_number_total             5977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4041sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1612.66(12)
_cod_database_code               1548789
_cod_database_fobs_code          1548789
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              85048
_shelx_res_checksum              54751