(<i>E</i>)-5-[(3-Chlorophenyl)diazenyl]-2-hydroxy-3-methoxybenzaldehyde
Karadayı, Nevzat; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o1699–o1701; doi:10.1107/S1600536806009858

data_2208913
_publ_section_title
;
 (<i>E</i>)-5-[(3-Chlorophenyl)diazenyl]-2-hydroxy-3-methoxybenzaldehyde
;
_journal_coeditor_code           IS2010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1699
_journal_page_last               o1701
_journal_paper_doi               10.1107/S1600536806009858
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H11 Cl N2 O3'
_chemical_formula_moiety         'C14 H11 Cl N2 O3'
_chemical_formula_sum            'C14 H11 Cl N2 O3'
_chemical_formula_weight         290.70
_chemical_name_systematic
;
(E)-5-[(3-Chlorophenyl)diazenyl]-2-hydroxy-3-methoxybenzaldehyde
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3199(15)
_cell_length_b                   13.0849(17)
_cell_length_c                   16.6349(16)
_cell_measurement_reflns_used    4559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.27
_cell_volume                     2681.6(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_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  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10851
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1325
_reflns_number_total             2364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2010.cif
_cod_data_source_block           I
_cod_database_code               2208913
_cod_database_fobs_code          2208913