4-Fluoro-<i>N</i>-[(<i>E</i>)-3,4,5-trimethoxybenzylidene]aniline
Balachandar, R. K.; Kalainathan, S.; Eappen, Shibu M.; Podder, Jiban; Acta Crystallographica Section E 69 (2013) o1234–; doi:10.1107/S1600536813017741

data_2238333
_publ_section_title
;
 4-Fluoro-<i>N</i>-[(<i>E</i>)-3,4,5-trimethoxybenzylidene]aniline
;
_journal_coeditor_code           DS2233
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1234
_journal_paper_doi               10.1107/S1600536813017741
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H16 F N O3'
_chemical_formula_moiety         'C16 H16 F N O3'
_chemical_formula_sum            'C16 H16 F N O3'
_chemical_formula_weight         289.30
_chemical_name_common            4-Fluoro-N-[3,4,5-trimethoxybenzylidene]aniline
_chemical_name_systematic
;
4-Fluoro-<i>N</i>-[(<i>E</i>)-3,4,5-trimethoxybenzylidene]aniline
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.266(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1147(9)
_cell_length_b                   8.3841(9)
_cell_length_c                   12.9217(13)
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.93
_cell_volume                     743.59(15)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5699
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0767P)^2^+0.0170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                2468
_reflns_number_total             3358
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2233.cif
_cod_data_source_block           I
_cod_original_cell_volume        743.59(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238333
_cod_database_fobs_code          2238333