(<i>E</i>)-Ethyl 4-chloro-2-[2-(2,6-dimethylphenyl)hydrazono]-3-oxobutanoate
Alpaslan, Gökhan; Özdamar, Özgür; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Erdönmez, Ahmet; Acta Crystallographica Section E 62 (2006) o2850–o2851; doi:10.1107/S160053680602215X

data_2209412
_publ_section_title
;
 (<i>E</i>)-Ethyl
 4-chloro-2-[2-(2,6-dimethylphenyl)hydrazono]-3-oxobutanoate
;
_journal_coeditor_code           BT2104
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2850
_journal_page_last               o2851
_journal_paper_doi               10.1107/S160053680602215X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H17 Cl N2 O3'
_chemical_formula_moiety         'C14 H17 Cl N2 O3'
_chemical_formula_sum            'C14 H17 Cl N2 O3'
_chemical_formula_weight         296.75
_chemical_name_systematic
;
(E)-Ethyl 4-chloro-2-[2-(2,6-dimethylphenyl)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                93.707(8)
_cell_angle_beta                 100.515(8)
_cell_angle_gamma                103.75(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0423(7)
_cell_length_b                   9.3029(9)
_cell_length_c                   11.8285(11)
_cell_measurement_reflns_used    17696
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.27
_cell_volume                     735.3(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic rod'
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.044
_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^)+(0.072P)^2^+0.0348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                2019
_reflns_number_total             2892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2209412
_cod_database_fobs_code          2209412