Diethyl 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.; IUCrData 1 (2016) x160270–; doi:10.1107/S2414314616002704

data_1542541
_publ_section_title
;
 Diethyl
 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate
;
_journal_coeditor_code           ZP4002
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160270
_journal_paper_doi               10.1107/S2414314616002704
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C22 H22 N2 O4 S'
_chemical_formula_moiety         'C22 H22 N2 O4 S'
_chemical_formula_sum            'C22 H22 N2 O4 S'
_chemical_formula_weight         410.47
_chemical_name_systematic
'Diethyl 3-amino-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.743(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6473(2)
_cell_length_b                   26.7798(9)
_cell_length_c                   13.3219(4)
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      71.9828
_cell_measurement_theta_min      3.3006
_cell_volume                     1985.66(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL</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 0.992
_diffrn_measured_fraction_theta_max 0.984
_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  0.0394
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14981
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.976
_diffrn_reflns_theta_min         3.300
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0443P)^2^+0.6171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                3158
_reflns_number_total             3830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp4002sup1.cif
_cod_data_source_block           I
_cod_database_code               1542541
_cod_database_fobs_code          1542541
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              74909
_shelx_res_checksum              92461