Crystal structure of ethyl 2-amino-4-(4-chlorophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
Bakhouch, Mohamed; Mahfoud, Asmae; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o619–o620; doi:10.1107/S2056989015014085

data_2240970
_publ_section_title
;
 Crystal structure of ethyl
 2-amino-4-(4-chlorophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
;
_journal_coeditor_code           SU5182
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o619
_journal_page_last               o620
_journal_paper_doi               10.1107/S2056989015014085
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H16 Cl N O3 S'
_chemical_formula_moiety         'C20 H16 Cl N O3 S'
_chemical_formula_sum            'C20 H16 Cl N O3 S'
_chemical_formula_weight         385.85
_chemical_name_systematic
;Ethyl
2-amino-4-(4-chlorophenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran-3-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.592(2)
_cell_angle_beta                 106.849(2)
_cell_angle_gamma                102.174(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3606(4)
_cell_length_b                   10.9186(6)
_cell_length_c                   11.0971(6)
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.032
_cell_measurement_theta_min      2.342
_cell_volume                     893.09(8)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w 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  0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.032
_diffrn_reflns_theta_min         2.342
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.2464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3422
_reflns_number_total             3892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5182sup1.cif
_cod_data_source_block           I
_cod_database_code               2240970
_cod_database_fobs_code          2240970
_shelx_hkl_checksum              41791
_shelx_res_checksum              10783
_shelxl_version_number           .2013