Crystal structure of 2-amino-N-(2-fluoro-phen-yl)-4,5,6,7-tetra-hydro-1-benzo-thio-phene-3-carboxamide.
Chandra Kumar, K.; Umesh, V.; Madhura, T. K.; Rajesh, B. M.; Chandra, ?; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o807–8; doi:10.1107/S2056989015018022

data_2311313
_publ_section_title
;
 Crystal structure of
 2-amino-N-(2-fluoro-phen-yl)-4,5,6,7-tetra-hydro-1-benzo-thio-phene-3-carboxamide.
;
_journal_coeditor_code           HB7493
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o807
_journal_page_last               8
_journal_paper_doi               10.1107/S2056989015018022
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H15 F N2 O S'
_chemical_formula_moiety         'C15 H15 F N2 O S'
_chemical_formula_sum            'C15 H15 F N2 O S'
_chemical_formula_weight         290.36
_chemical_name_systematic
2-Amino-<i>N</i>-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 116.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.213(13)
_cell_length_b                   14.231(17)
_cell_length_c                   9.582(15)
_cell_measurement_reflns_used    2577
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.49
_cell_volume                     1365(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5264
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.285
_refine_ls_abs_structure_details
;
Flack (1983), <b>??? Friedel pairs</b>
;
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.835
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2363
_reflns_number_total             2577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7493sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2311313