2-Ethoxycarbonyl-5-methoxycarbonyl-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-<i>b</i>]pyridine
Duque Rodríguez, Julio; Pomés Hernández, Ramón; Diáz de Delgado, Graciela; Roque, Estela; Suárez Navarro, Margarita; Verdecia Reyes, Yamila; Ochoa Rodríguez, Estael; Pita Mieres, Beatriz; Espinosa, Remberto; Liván Alba Gutierrez; Acta Crystallographica Section C 54 (1998) IUC9800002–; doi:10.1107/S0108270198099831

data_2007035
_publ_section_title
2-Ethoxycarbonyl-5-methoxycarbonyl-6-methyl-4-phenyl-4,7-dihydrothieno[2,3-<i>b</i>]pyridine
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800002
_journal_paper_doi               10.1107/S0108270198099831
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H19 N O4 S'
_chemical_formula_structural     'C19 H19 N O4 S'
_chemical_formula_sum            'C19 H19 N O4 S'
_chemical_formula_weight         357.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.673(3)
_cell_length_b                   11.809(2)
_cell_length_c                   11.921(2)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     1752.8(6)
_computing_cell_refinement       'LEAST (Strouse, C. F., 1988)'
_computing_data_collection       'Nicolet P3/F'
_computing_data_reduction        'Local Program'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1983)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       '\w-2\q scan technique'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6302
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment
;
 All H-atom parameters were refined as riding atoms
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          .0689
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1975
_refine_ls_wR_factor_obs         .1771
_reflns_number_observed          2172
_reflns_number_total             3090
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0025.cif
_cod_data_source_block           X
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007035