3-Amino-<i>N</i>-benzyl-6-(4-fluorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide
Zhao, Jin-Ni; Yang, Sheng-Yong; Yang, Li; Acta Crystallographica Section E 68 (2012) o1823–; doi:10.1107/S160053681202212X

data_2234969
_publ_section_title
;
 3-Amino-<i>N</i>-benzyl-6-(4-fluorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide
;
_journal_coeditor_code           DS2191
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1823
_journal_paper_doi               10.1107/S160053681202212X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H16 F N3 O S'
_chemical_formula_moiety         'C21 H16 F N3 O S'
_chemical_formula_sum            'C21 H16 F N3 O S'
_chemical_formula_weight         377.43
_chemical_name_systematic
;
3-Amino-<i>N</i>-benzyl-6-(4-fluorophenyl)thieno[2,3-<i>b</i>]pyridine-2-
carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.1
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.224(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9008(7)
_cell_length_b                   9.9828(4)
_cell_length_c                   9.5924(4)
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2044
_cell_measurement_theta_min      2.9747
_cell_volume                     1768.89(12)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7919
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0422P)^2^+0.2875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2665
_reflns_number_total             3609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ds2191.cif
_cod_data_source_block           I
_cod_original_cell_volume        1768.89(11)
_cod_database_code               2234969
_cod_database_fobs_code          2234969