Ethyl 2-[(2-hydroxybenzylidene)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxylate
Çolak, Naki; Köse, Dursun Ali; Marım, Nazmiye; Çelik, Ömer; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o1116–o1117; doi:10.1107/S1600536813016474

data_2238263
_publ_section_title
;
 Ethyl
 2-[(2-hydroxybenzylidene)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxylate
;
_journal_coeditor_code           SU2610
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1116
_journal_page_last               o1117
_journal_paper_doi               10.1107/S1600536813016474
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H20 N2 O3 S'
_chemical_formula_moiety         'C18 H20 N2 O3 S'
_chemical_formula_sum            'C18 H20 N2 O3 S'
_chemical_formula_weight         344.42
_chemical_name_systematic
'Ethyl 2-[(2-hydroxybenzylidene)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxylate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0243(5)
_cell_length_b                   16.1559(4)
_cell_length_c                   4.80550(10)
_cell_measurement_reflns_used    2064
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      3.05
_cell_volume                     1709.90(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11744
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details 'Flack (1983), 691 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.1687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                2120
_reflns_number_total             2778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2610.cif
_cod_data_source_block           I
_cod_database_code               2238263
_cod_database_fobs_code          2238263