<i>N</i>-(3,4-Difluorophenyl)-3,4,5-trimethoxybenzamide
Choi, Hyeong; Han, Byung Hee; Lee, Taewoo; Kang, Sung Kwon; Sung, Chang Keun; Acta Crystallographica Section E 66 (2010) o1142–; doi:10.1107/S1600536810013796

data_2226002
_publ_section_title
;
 <i>N</i>-(3,4-Difluorophenyl)-3,4,5-trimethoxybenzamide
;
_journal_coeditor_code           TK2658
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1142
_journal_paper_doi               10.1107/S1600536810013796
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H15 F2 N O4'
_chemical_formula_moiety         'C16 H15 F2 N O4'
_chemical_formula_sum            'C16 H15 F2 N O4'
_chemical_formula_weight         323.29
_chemical_name_systematic
;
<i>N</i>-(3,4-Difluorophenyl)-3,4,5-trimethoxybenzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.896(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0031(3)
_cell_length_b                   8.8986(5)
_cell_length_c                   32.726(2)
_cell_measurement_reflns_used    761
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.61
_cell_volume                     1453.61(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10828
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+1.4724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                1522
_reflns_number_total             2634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2658.cif
_cod_data_source_block           I
_cod_original_cell_volume        1453.59(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226002
_cod_database_fobs_code          2226002