2-{(<i>E</i>)-[(2-Chloro-5-nitrophenyl)imino]methyl}-5-(diethylamino)phenol
Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Vijesh, A. M.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3748–o3748; doi:10.1107/S1600536807038901

data_2214943
_publ_section_title
;
 2-{(<i>E</i>)-[(2-Chloro-5-nitrophenyl)imino]methyl}-5-(diethylamino)phenol
;
_journal_coeditor_code           AT2365
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3748
_journal_page_last               o3748
_journal_paper_doi               10.1107/S1600536807038901
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H18 Cl N3 O3'
_chemical_formula_moiety         'C17 H18 Cl N3 O3'
_chemical_formula_sum            'C17 H18 Cl N3 O3'
_chemical_formula_weight         347.79
_chemical_name_systematic
;
2-{(<i>E</i>)-[(2-Chloro-5-nitrophenyl)imino]methyl}-5-(diethylamino)phenol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.008(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4956(3)
_cell_length_b                   23.3915(7)
_cell_length_c                   10.0552(5)
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      32.2680
_cell_measurement_theta_min      4.8641
_cell_volume                     1645.82(13)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.30
_diffrn_reflns_theta_min         4.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0722P)^2^+0.8483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                3914
_reflns_number_total             5364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2365.cif
_cod_data_source_block           I
_cod_original_cell_volume        1645.82(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214943
_cod_database_fobs_code          2214943