Ethyl 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate dimethyl sulfoxide monosolvate
Bakhite, Etify A.; Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Albayati, Mustafa R.; IUCrData 1 (2016) x161474–; doi:10.1107/S2414314616014747

data_1544191
_publ_section_title
;
 Ethyl
 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           HG4013
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161474
_journal_paper_doi               10.1107/S2414314616014747
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C19 H19 N3 O4 S, C2 H6 O S'
_chemical_formula_moiety         'C19 H19 N3 O4 S, C2 H6 O S'
_chemical_formula_sum            'C21 H25 N3 O5 S2'
_chemical_formula_weight         463.56
_chemical_name_systematic
'Ethyl 3-amino-2-carbamoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-<i>b</i>]pyridine-5-carboxylate dimethyl sulfoxide monosolvate'
_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
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90.656(5)
_cell_angle_beta                 92.291(5)
_cell_angle_gamma                101.925(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9950(7)
_cell_length_b                   10.1492(5)
_cell_length_c                   11.2620(8)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4320
_cell_measurement_theta_min      3.9120
_cell_volume                     1116.66(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.975
_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  0.0410
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.391
_diffrn_reflns_theta_min         3.929
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.454
_refine_ls_extinction_coef       0.0058(7)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0879P)^2^+0.1101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3706
_reflns_number_total             4247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4013sup1.cif
_cod_data_source_block           I
_cod_database_code               1544191
_cod_database_fobs_code          1544191
_shelx_hkl_checksum              23670
_shelx_res_checksum              56466