(<i>Z</i>)-6-[(5-Chloro-2-hydroxyanilino)methylene]-4-methoxycyclohexa-2,4-dienone 0.25-hydrate
Özek, Arzu; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Acta Crystallographica Section E 65 (2009) o1104–; doi:10.1107/S160053680901410X

data_2221717
_publ_section_title
;(<i>Z</i>)-6-[(5-Chloro-2-hydroxyanilino)methylene]-4-methoxycyclohexa-2,4-dienone
 0.25-hydrate
;
_journal_coeditor_code           HK2658
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1104
_journal_paper_doi               10.1107/S160053680901410X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H12 Cl N O3, 0.25H2 O'
_chemical_formula_moiety         'C14 H12 Cl N O3, 0.25(H2 O)'
_chemical_formula_sum            'C28 H24.5 Cl N O3.125'
_chemical_formula_weight         279.95
_chemical_name_systematic
;
(<i>Z</i>)-6-[(5-Chloro-2-hydroxyanilino)methylene]-4-methoxycyclohexa-
2,4-dienone 0.25-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.841(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3670(11)
_cell_length_b                   6.7600(3)
_cell_length_c                   17.7404(9)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      1.96
_cell_volume                     2488.0(2)
_computing_cell_refinement       'X-RED32 (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) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_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-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6976
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.410
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2352
_reflns_number_total             2588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2658.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H24.5 Cl1 N1 O3.125'
_cod_database_code               2221717
_cod_database_fobs_code          2221717