(<i>Z</i>)-Ethyl 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)amino]prop-2-enoate
Xiao, Zhu-Ping; Wang, Xu-Dong; Liu, Tian; Zhu, Jian; Li, Zhi-Ping; Acta Crystallographica Section E 66 (2010) o3016–; doi:10.1107/S1600536810043801

data_2227189
_publ_section_title
;
 (<i>Z</i>)-Ethyl
 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)amino]prop-2-enoate
;
_journal_coeditor_code           BQ2244
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3016
_journal_paper_doi               10.1107/S1600536810043801
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H14 Cl F2 N O2'
_chemical_formula_moiety         'C17 H14 Cl F2 N O2'
_chemical_formula_sum            'C17 H14 Cl F2 N O2'
_chemical_formula_weight         337.74
_chemical_name_systematic
;
(<i>Z</i>)-Ethyl 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)amino]prop-2-enoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.276(3)
_cell_length_b                   7.5030(15)
_cell_length_c                   13.812(3)
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      1.83
_cell_volume                     1573.5(6)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2957
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                1566
_reflns_number_total             2824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2244.cif
_cod_data_source_block           I
_cod_original_cell_volume        1573.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227189
_cod_database_fobs_code          2227189