(<i>Z</i>)-6-[(5-Chloro-2-hydroxyphenyl)aminomethylene]-2-ethoxycyclohexa-2,4-dienone
Özek, Arzu; Albayrak, Çiğdem; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o2153–; doi:10.1107/S1600536809031298

data_2222993
_publ_section_title
(<i>Z</i>)-6-[(5-Chloro-2-hydroxyphenyl)aminomethylene]-2-ethoxycyclohexa-2,4-dienone
_journal_coeditor_code           BT5027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2153
_journal_paper_doi               10.1107/S1600536809031298
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C15 H14 Cl N O3'
_chemical_formula_sum            'C15 H14 Cl N O3'
_chemical_formula_weight         291.72
_chemical_name_systematic
;(<i>Z</i>)-6-[(5-Chloro-2-hydroxyphenyl)aminomethylene]-2-ethoxycyclohexa-2,4-
dienone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.168(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4313(7)
_cell_length_b                   7.1710(2)
_cell_length_c                   12.6071(6)
_cell_measurement_reflns_used    15989
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.8
_cell_volume                     1300.94(10)
_computing_cell_refinement       X-AREA
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15989
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0546P)^2^+0.0402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2084
_reflns_number_total             2680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222993
_cod_database_fobs_code          2222993