Crystal structure of <i>N</i>-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide
Liang, Ying; Shi, Li-Qiao; Yang, Zi-Wen; Acta Crystallographica Section E 72 (2016) 60–62; doi:10.1107/S2056989015023701

data_2241436
_publ_section_title
;
 Crystal structure of
 <i>N</i>-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide
;
_journal_coeditor_code           SJ5486
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              60
_journal_page_last               62
_journal_paper_doi               10.1107/S2056989015023701
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H13 Cl F2 N2 O2'
_chemical_formula_moiety         'C19 H13 Cl F2 N2 O2'
_chemical_formula_sum            'C19 H13 Cl F2 N2 O2'
_chemical_formula_weight         374.76
_chemical_name_common            C~19~H~13~Cl~F~2~N~2~O~2
_chemical_name_systematic
;
<i>N</i>-{4-[(6-Chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide
;
_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
_cell_angle_alpha                61.939(2)
_cell_angle_beta                 77.597(2)
_cell_angle_gamma                69.636(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8173(11)
_cell_length_b                   10.7036(13)
_cell_length_c                   10.8452(14)
_cell_measurement_reflns_used    2810
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.25
_cell_volume                     845.15(18)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5474
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.230
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0526P)^2^+0.1960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                2886
_reflns_number_total             3271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5486sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Adding full bibliography for 2241436.cif.
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_cod_database_code               2241436
_cod_database_fobs_code          2241436