(<i>Z</i>)-Ethyl 4-chloro-2-[2-(2-chlorophenyl)hydrazono]-3-oxobutanoate
Alpaslan, Gökhan; Özdamar, Özgür; Odabaşoğlu, Mustafa; Ersanlı, Cem Cüneyt; Erdönmez, Ahmet; Ocak Ískeleli, Nazan; Acta Crystallographica Section E 61 (2005) o3648–o3650; doi:10.1107/S1600536805032022

data_2207210
_publ_section_title
;
 (<i>Z</i>)-Ethyl
 4-chloro-2-[2-(2-chlorophenyl)hydrazono]-3-oxobutanoate
;
_journal_coeditor_code           DN6260
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3648
_journal_page_last               o3650
_journal_paper_doi               10.1107/S1600536805032022
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H12 Cl2 N2 O3'
_chemical_formula_moiety         'C12 H12 Cl2 N2 O3'
_chemical_formula_sum            'C12 H12 Cl2 N2 O3'
_chemical_formula_weight         303.14
_chemical_name_systematic
;
(Z)-Ethyl 4-chloro-2-[2-(2-chlorophenyl)hydrazono]-3-oxobutanoate
;
_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           SHELXL-97
_cell_angle_alpha                95.000(5)
_cell_angle_beta                 94.336(5)
_cell_angle_gamma                102.054(5)
_cell_formula_units_Z            2
_cell_length_a                   4.466(5)
_cell_length_b                   9.248(5)
_cell_length_c                   17.078(5)
_cell_measurement_reflns_used    10737
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.3
_cell_volume                     684.0(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and 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 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12555
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.2
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0457
_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^)+(0.059P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                1545
_reflns_number_total             2986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6260.cif
_cod_data_source_block           I
_cod_database_code               2207210
_cod_database_fobs_code          2207210