Crystal structure of 2-amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran
Bakhouch, Mohamed; El Yazidi, Mohamed; Kerbal, Abdelali; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o1043–o1044; doi:10.1107/S2056989015023464

data_2241406
_publ_section_title
;
 Crystal structure of
 2-amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran
;
_journal_coeditor_code           IS5436
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1043
_journal_page_last               o1044
_journal_paper_doi               10.1107/S2056989015023464
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H14 N2 O2 S'
_chemical_formula_moiety         'C19 H14 N2 O2 S'
_chemical_formula_sum            'C19 H14 N2 O2 S'
_chemical_formula_weight         334.38
_chemical_melting_point          515
_chemical_name_systematic
;
2-Amino-3-cyano-4-(4-methoxyphenyl)-4<i>H</i>-1-benzothieno[3,2-<i>b</i>]pyran
;
_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-2014/7
_cell_angle_alpha                109.943(2)
_cell_angle_beta                 93.226(2)
_cell_angle_gamma                95.439(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0469(3)
_cell_length_b                   10.8135(5)
_cell_length_c                   13.3260(6)
_cell_measurement_reflns_used    4563
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.574
_cell_measurement_theta_min      2.108
_cell_volume                     811.76(7)
_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)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0295
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33610
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       Block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.1970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3683
_reflns_number_total             4563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5436sup1.cif
_cod_data_source_block           I
_cod_database_code               2241406
_cod_database_fobs_code          2241406
_shelx_hkl_checksum              86226
_shelx_res_checksum              18548