<i>N</i>-(4-Chlorophenyl)-3,4,5-trimethoxybenzamide
Saeed, Aamer; Khera, Rasheed Ahmad; Batool, Mahira; Shaheen, Uzma; Flörke, Ulrich; Acta Crystallographica Section E 64 (2008) o1625–; doi:10.1107/S1600536808023234

data_2218917
_publ_section_title
;
 <i>N</i>-(4-Chlorophenyl)-3,4,5-trimethoxybenzamide
;
_journal_coeditor_code           BT2747
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1625
_journal_paper_doi               10.1107/S1600536808023234
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H16 Cl N O4'
_chemical_formula_moiety         'C16 H16 Cl N O4'
_chemical_formula_sum            'C16 H16 Cl N O4'
_chemical_formula_weight         321.75
_chemical_name_systematic
;
<i>N</i>-(4-Chlorophenyl)-3,4,5-trimethoxybenzamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.340(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.487(2)
_cell_length_b                   25.666(6)
_cell_length_c                   6.9781(15)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.45
_cell_volume                     1571.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6765
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         1757
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.241
_refine_ls_abs_structure_details 'Flack (1983), with 1780 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0463P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                3104
_reflns_number_total             3581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2747.cif
_cod_data_source_block           I
_cod_original_cell_volume        1571.5(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2218917
_cod_database_fobs_code          2218917