3-(2-Furyl)-1-phenylprop-2-en-1-one 2,4-dinitrophenylhydrazone
Qian, Heng-Yu; Liu, Cheng; Yin, Zhi-Gang; Acta Crystallographica Section E 62 (2006) o1623–o1624; doi:10.1107/S1600536806009329

data_2208583
_publ_section_title
;
 3-(2-Furyl)-1-phenylprop-2-en-1-one 2,4-dinitrophenylhydrazone
;
_journal_coeditor_code           DN2013
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1623
_journal_page_last               o1624
_journal_paper_doi               10.1107/S1600536806009329
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H14 N4 O5'
_chemical_formula_moiety         'C19 H14 N4 O5'
_chemical_formula_sum            'C19 H14 N4 O5'
_chemical_formula_weight         378.34
_chemical_name_systematic
;
Furylideneacetophenone 2,4-dinitrophenylhydrazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1605(5)
_cell_length_b                   17.7094(11)
_cell_length_c                   12.8041(8)
_cell_measurement_reflns_used    4026
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.76
_cell_volume                     1822.0(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0612P)^2^+0.2674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                2780
_reflns_number_total             4181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atom 'CG1' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20
;
_cod_original_sg_symbol_Hall     '- P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2208583
_cod_database_fobs_code          2208583