1-(3-Chlorophenyl)-5-(2,4-dihydroxybenzoyl)pyridin-2(1<i>H</i>)-one
Ren, Fang; Li, Guifeng; Zhang, Quanying; Yao, Jinhua; Zhang, Xuli; Acta Crystallographica Section E 69 (2013) o732–; doi:10.1107/S1600536813009689

data_2237824
_publ_section_title
;
 1-(3-Chlorophenyl)-5-(2,4-dihydroxybenzoyl)pyridin-2(1<i>H</i>)-one
;
_journal_coeditor_code           FY2085
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o732
_journal_paper_doi               10.1107/S1600536813009689
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H12 Cl N O4'
_chemical_formula_moiety         'C18 H12 Cl N O4'
_chemical_formula_sum            'C18 H12 Cl N O4'
_chemical_formula_weight         341.74
_chemical_melting_point          391
_chemical_name_systematic
;
1-(3-Chlorophenyl)-5-(2,4-dihydroxybenzoyl)pyridin-2(1<i>H</i>)-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.193(5)
_cell_angle_beta                 87.719(5)
_cell_angle_gamma                82.674(5)
_cell_formula_units_Z            2
_cell_length_a                   6.689(3)
_cell_length_b                   9.009(4)
_cell_length_c                   13.257(6)
_cell_measurement_reflns_used    841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.764
_cell_measurement_theta_min      2.281
_cell_volume                     791.0(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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3286
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        6.06
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0780
_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^)+(0.1737P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                1929
_reflns_number_total             2726
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2085.cif
_cod_data_source_block           I
_cod_database_code               2237824
_cod_database_fobs_code          2237824