3-Ethoxy-2-hydroxybenzaldehyde 2,4-dinitrophenylhydrazone <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Zhao, Lin-xiu; Cui, Jian-lan; Cao, Duan-lin; Acta Crystallographica Section E 66 (2010) o2205–; doi:10.1107/S1600536810029983

data_2227480
_publ_section_title
;
 3-Ethoxy-2-hydroxybenzaldehyde 2,4-dinitrophenylhydrazone
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           HB5578
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2205
_journal_paper_doi               10.1107/S1600536810029983
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 N4 O6, C3 N7 N O'
_chemical_formula_moiety         'C15 H14 N4 O6, C3 N7 N O'
_chemical_formula_sum            'C18 H21 N5 O7'
_chemical_formula_weight         419.40
_chemical_name_systematic
;
3-Ethoxy-2-hydroxybenzaldehyde 2,4-dinitrophenylhydrazone
<i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.677(7)
_cell_angle_beta                 81.562(7)
_cell_angle_gamma                68.707(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1070(6)
_cell_length_b                   7.7200(7)
_cell_length_c                   19.4790(19)
_cell_measurement_reflns_used    1739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.14
_cell_volume                     984.10(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6788
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1655
_reflns_number_total             4011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5578.cif
_cod_data_source_block           I
_cod_database_code               2227480
_cod_database_fobs_code          2227480