Ethyl 2-amino-4-phenyl-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
Boughaleb, Adil; Zouihri, Hafid; Gmouh, Said; Kerbal, Abdelali; El yazidi, Mohamed; Acta Crystallographica Section E 67 (2011) o2106–; doi:10.1107/S1600536811027152

data_2230998
_publ_section_title
;
 Ethyl
 2-amino-4-phenyl-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
;
_journal_coeditor_code           BH2365
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2106
_journal_paper_doi               10.1107/S1600536811027152
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H17 N O3 S'
_chemical_formula_moiety         'C20 H17 N O3 S'
_chemical_formula_sum            'C20 H17 N O3 S'
_chemical_formula_weight         351.41
_chemical_name_systematic
;
Ethyl 2-amino-4-phenyl-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
;
_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'
_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                 94.962(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6612(3)
_cell_length_b                   5.9156(2)
_cell_length_c                   32.3008(10)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    232
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.6
_cell_volume                     1648.77(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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 APEXII CCD detector'
_diffrn_measurement_method       '\w and \f 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21683
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0386P)^2^+0.7884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                3189
_reflns_number_total             3608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2365.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230998
_cod_database_fobs_code          2230998