(<i>E</i>)-1-[4-(2,4-Dihydroxybenzylideneamino)phenyl]ethanone sesquihydrate
Özek, Arzu; Albayrak, Çiǧdem; Odabaşoǧlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o4457–o4457; doi:10.1107/S1600536807052373

data_2215907
_publ_section_title
;
 (<i>E</i>)-1-[4-(2,4-Dihydroxybenzylideneamino)phenyl]ethanone
 sesquihydrate
;
_journal_coeditor_code           FJ2057
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4457
_journal_page_last               o4457
_journal_paper_doi               10.1107/S1600536807052373
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 N O3, 1.5H2 O'
_chemical_formula_moiety         'C15 H13 N O3, 1.5(H2 O)'
_chemical_formula_sum            'C15 H16 N O4.5'
_chemical_formula_weight         282.29
_chemical_name_systematic
;
(E)-1-[4-(2,4-Dihydroxybenzylideneamino)phenyl]ethanone sesquihydrate
;
_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           SHELXL97
_cell_angle_alpha                101.031(10)
_cell_angle_beta                 90.948(10)
_cell_angle_gamma                103.984(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9812(7)
_cell_length_b                   7.3117(10)
_cell_length_c                   16.450(2)
_cell_measurement_reflns_used    10420
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.53
_cell_volume                     683.69(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10420
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                1351
_reflns_number_total             2675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2057.cif
_cod_data_source_block           I
_cod_original_cell_volume        683.68(15)
_cod_original_formula_sum        'C15 H16 N1 O4.5'
_cod_database_code               2215907
_cod_database_fobs_code          2215907