(<i>E</i>)-Ethyl 4-chloro-3-[2-(2-fluorophenyl)hydrazono]butanoate
Alpaslan, Gökhan; Özdamar, Özgür; Odabaşoğlu, Mustafa; Ersanlı, Cem Cüneyt; Büyükgüngör, Orhan; Erdönmez, Ahmet; Acta Crystallographica Section E 61 (2005) o2823–o2825; doi:10.1107/S1600536805024153

data_2206679
_publ_section_title
;
 (<i>E</i>)-Ethyl 4-chloro-3-[2-(2-fluorophenyl)hydrazono]butanoate
;
_journal_coeditor_code           DN6242
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2823
_journal_page_last               o2825
_journal_paper_doi               10.1107/S1600536805024153
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H12 Cl F N2 O3'
_chemical_formula_moiety         'C12 H12 Cl F N2 O3'
_chemical_formula_sum            'C12 H12 Cl F N2 O3'
_chemical_formula_weight         286.69
_chemical_name_systematic
;
(E)-Ethyl 4-chloro-3-[2-(2-fluorophenyl)hydrazono]butanoate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                94.781(9)
_cell_angle_beta                 93.394(9)
_cell_angle_gamma                100.822(9)
_cell_formula_units_Z            2
_cell_length_a                   4.3633(5)
_cell_length_b                   9.2982(11)
_cell_length_c                   16.7339(17)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     662.57(13)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method; \f or \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  0.051
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11451
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0562P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                1687
_reflns_number_total             3155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6242.cif
_cod_data_source_block           I
_cod_database_code               2206679
_cod_database_fobs_code          2206679