6-Methyl-4-phenylthieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylic acid
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) o450–o452; doi:10.1107/S1600536803005464

data_2202069
_publ_section_title
;
 6-Methyl-4-phenylthieno[2,3-<i>b</i>]pyridine-2,5-dicarboxylic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o450
_journal_page_last               o452
_journal_paper_doi               10.1107/S1600536803005464
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H11 N1 O4 S1'
_chemical_formula_moiety         'C16 H11 N1 O4 S1'
_chemical_formula_sum            'C16 H11 N O4 S'
_chemical_formula_weight         313.32
_chemical_name_systematic
;
6-Methyl-4-phenylthieno[2,3-b]pyridine-2,5-dicarboxylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 102.859(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.3208(5)
_cell_length_b                   12.5015(4)
_cell_length_c                   8.9448(4)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      6.82
_cell_volume                     1452.22(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'PLATON (Spek, 2003), PARST (Nardelli, 1995) and PARSTCIF (Nardelli, 1991)'
_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  .0418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3514
_diffrn_reflns_theta_max         69.29
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  .958
_exptl_absorpt_correction_T_min  .627
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .02
_refine_diff_density_max         .33
_refine_diff_density_min         -.27
_refine_ls_extinction_coef       .0050(5)
_refine_ls_extinction_expression
;
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin((2\q)]^-1/4^
;
_refine_ls_extinction_method     SHELXL97'
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2535
_refine_ls_R_factor_all          .0981
_refine_ls_R_factor_gt           .0549
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+ 2.354P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1671
_refine_ls_wR_factor_ref         .1671
_reflns_number_gt                1565
_reflns_number_total             2535
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na6210.cif
_cod_data_source_block           I
_cod_original_cell_volume        1452.22(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H11 N1 O4 S1'
_cod_database_code               2202069
_cod_database_fobs_code          2202069