2,5-Diethoxycarbonyl-6-methyl-4-phenylthieno[2,3-<i>b</i>]pyridine
Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Salfrán, Esperanza; Suárez Navarro, Margarita; Ochoa Rodríguez, Estael; Verdecia Reyes, Yamila; Acta Crystallographica Section E 59 (2003) o321–o323; doi:10.1107/S1600536803003222

data_2202062
_publ_section_title
;
 2,5-Diethoxycarbonyl-6-methyl-4-phenylthieno[2,3-<i>b</i>]pyridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o321
_journal_page_last               o323
_journal_paper_doi               10.1107/S1600536803003222
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'C20 H19 N O4 S'
_chemical_formula_weight         369.42
_chemical_name_systematic
;
2,5-diethoxycarbonyl-6-methyl-4-phenylthieno[2,3-b]pyridine
;
_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                90.00000
_cell_angle_beta                 97.222(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.7809(4)
_cell_length_b                   9.8572(4)
_cell_length_c                   24.5480(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      10.96
_cell_volume                     1867.84(15)
_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, 1990), PARST (Nardelli, 1995), 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 diffractometer   '
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0474
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4884
_diffrn_reflns_theta_max         69.26
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  .730
_exptl_absorpt_correction_T_min  .529
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'colourless                              '
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism                                   '
_exptl_crystal_F_000             776
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .29
_refine_diff_density_min         -.39
_refine_ls_extinction_coef       .0043(4)
_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   1.048
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3411
_refine_ls_R_factor_all          .0620
_refine_ls_R_factor_gt           .0512
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+( .0690P)^2^+  .8481P]  where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1482
_refine_ls_wR_factor_ref         .1482
_reflns_number_gt                2824
_reflns_number_total             3411
_reflns_threshold_expression     'F^2^> 2\s(F^2^)'
_cod_data_source_file            na6203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1867.8(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H19 N1 O4 S1'
_cod_database_code               2202062
_cod_database_fobs_code          2202062