(<i>E</i>,<i>E</i>)-4-(Dimethylamino)benzaldehyde <i>O</i>-[3-(3-nitrophenyl)propenoyl]oxime
Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao; Acta Crystallographica Section E 62 (2006) o4587–o4589; doi:10.1107/S1600536806037366

data_2210583
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-4-(Dimethylamino)benzaldehyde
 <i>O</i>-[3-(3-nitrophenyl)propenoyl]oxime
;
_journal_coeditor_code           EZ2031
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4587
_journal_page_last               o4589
_journal_paper_doi               10.1107/S1600536806037366
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H17 N3 O4'
_chemical_formula_moiety         'C18 H17 N3 O4'
_chemical_formula_sum            'C18 H17 N3 O4'
_chemical_formula_weight         339.35
_chemical_melting_point          453
_chemical_name_systematic
;
(E,E)-4-(Dimethylamino)benzaldehyde O-[3-(3-nitrophenyl)propenoyl]oxime
;
_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                 99.338(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.031(12)
_cell_length_b                   7.332(5)
_cell_length_c                   12.714(9)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.3
_cell_volume                     1659(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.160
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8286
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.178
_refine_ls_R_factor_gt           0.061
_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^)+0.7102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.152
_refine_ls_wR_factor_ref         0.237
_reflns_number_gt                1142
_reflns_number_total             2921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P21/c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210583
_cod_database_fobs_code          2210583