Ethyl 3-amino-4-(4-chlorophenyl)-2-[(4-methoxyphenyl)carbamoyl]-6-phenylthieno[2,3-<i>b</i>]pyridine-5-carboxylate
Bakhite, Etify A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Al-Taifi, Elham A.; IUCrData 1 (2016) x160657–; doi:10.1107/S241431461600657X

data_1543172
_publ_section_title
;
 Ethyl
 3-amino-4-(4-chlorophenyl)-2-[(4-methoxyphenyl)carbamoyl]-6-phenylthieno[2,3-<i>b</i>]pyridine-5-carboxylate
;
_journal_coeditor_code           SU4032
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160657
_journal_paper_doi               10.1107/S241431461600657X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C30 H24 Cl N3 O4 S'
_chemical_formula_moiety         'C30 H24 Cl N3 O4 S'
_chemical_formula_sum            'C30 H24 Cl N3 O4 S'
_chemical_formula_weight         558.03
_chemical_name_systematic
'Ethyl 3-amino-4-(4-chlorophenyl)-2-[(4-methoxyphenyl)carbamoyl]-6-phenylthieno[2,3-<i>b</i>]pyridine-5-carboxylate'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.159(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8388(3)
_cell_length_b                   17.7686(6)
_cell_length_c                   16.9487(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      74.2602
_cell_measurement_theta_min      3.6090
_cell_volume                     2654.84(16)
_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, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_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  0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20325
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         3.609
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.218
_refine_ls_extinction_coef       0.00154(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0439P)^2^+1.0305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                4468
_reflns_number_total             5277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4032sup1.cif
_cod_data_source_block           I
_cod_database_code               1543172
_cod_database_fobs_code          1543172
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.852
_shelx_hkl_checksum              31946
_shelx_res_checksum              10954