3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2-fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide
Zhong, Shihua; Fan, Mingliang; Liu, Jianbing; Liu, Bingyu; Acta Crystallographica Section E 67 (2011) o3230–; doi:10.1107/S1600536811046125

data_2232636
_publ_section_title
;
 3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2-fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide
;
_journal_coeditor_code           DS2144
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3230
_journal_paper_doi               10.1107/S1600536811046125
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H17 F N4 O2 S'
_chemical_formula_moiety         'C19 H17 F N4 O2 S'
_chemical_formula_sum            'C19 H17 F N4 O2 S'
_chemical_formula_weight         384.43
_chemical_name_systematic
;
3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2-
fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                73.312(6)
_cell_angle_beta                 66.880(6)
_cell_angle_gamma                84.295(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2415(18)
_cell_length_b                   10.047(2)
_cell_length_c                   11.0949(19)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.40
_cell_volume                     907.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8644
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0296P)^2^+0.1190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3137
_reflns_number_total             4089
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2144.cif
_cod_data_source_block           I
_cod_database_code               2232636
_cod_database_fobs_code          2232636