4-(4-Bromophenyl)-2,5-diethoxycarbonyl-6-methylthieno[2,3-<i>b</i>]pyridine
Héctor Novoa de Armas; Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Margarita Suárez Navarro; Esperanza Salfrán Solano; Yamila Verdecia Reyes; Estael Ochoa Rodríguez; Acta Crystallographica Section E 59 (2003) o384–o386; doi:10.1107/S1600536803004100

data_2202065
_publ_section_title
;
 4-(4-Bromophenyl)-2,5-diethoxycarbonyl-6-methylthieno[2,3-<i>b</i>]pyridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o384
_journal_page_last               o386
_journal_paper_doi               10.1107/S1600536803004100
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H18 Br1 N1 O4 S1'
_chemical_formula_moiety         'C20 H18 Br1 N1 O4 S1'
_chemical_formula_sum            'C20 H18 Br N O4 S'
_chemical_formula_weight         448.32
_chemical_name_systematic
;
Diethyl 4-(4-bromophenyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8114(6)
_cell_length_b                   11.2988(6)
_cell_length_c                   45.353(2)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      1.93
_cell_volume                     4002.8(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'PARST (Nardelli, 1995), PARSTCIF (Nardelli, 1991) and PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5061
_diffrn_reflns_theta_max         69.18
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  .645
_exptl_absorpt_correction_T_min  .126
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968) and XEMP (Siemens, 1989)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .11
_refine_diff_density_max         .55
_refine_diff_density_min         -.34
_refine_ls_abs_structure_details 'Flack (1983), 433 Friedel pairs [OK?]'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         4714
_refine_ls_R_factor_all          .0498
_refine_ls_R_factor_gt           .0456
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(.0862P)^2^+1.0278P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1324
_refine_ls_wR_factor_ref         .1324
_reflns_number_gt                4275
_reflns_number_total             4714
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na6206.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C20 H18 Br1 N1 O4 S1'
_cod_database_code               2202065
_cod_database_fobs_code          2202065