(<i>Z</i>)-Ethyl 2-chloro-2-[2-(4-methylphenyl)hydrazinylidene]acetate
Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Zayed, Mohie E. M.; Alamry, Khalid A.; Bokhari, Tanveer Hussain; Acta Crystallographica Section E 68 (2012) o3420–; doi:10.1107/S1600536812046521

data_2236891
_publ_section_title
;
 (<i>Z</i>)-Ethyl 2-chloro-2-[2-(4-methylphenyl)hydrazinylidene]acetate
;
_journal_coeditor_code           HB6984
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3420
_journal_paper_doi               10.1107/S1600536812046521
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H13 Cl N2 O2'
_chemical_formula_moiety         'C11 H13 Cl N2 O2'
_chemical_formula_sum            'C11 H13 Cl N2 O2'
_chemical_formula_weight         240.68
_chemical_name_common
;
(<i>Z</i>)-Ethyl 2-chloro-2-[2-(4-methylphenyl)hydrazono]acetate
;
_chemical_name_systematic
;
(<i>Z</i>)-Ethyl 2-chloro-2-[2-(4-methylphenyl)hydrazinylidene]acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.61520(10)
_cell_length_b                   9.94440(10)
_cell_length_c                   26.3152(3)
_cell_measurement_reflns_used    6552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.92
_cell_measurement_theta_min      4.44
_cell_volume                     1207.66(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Agilent SuperNova (Dual, Cu at zero, Atlas) CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9526
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         76.11
_diffrn_reflns_theta_min         4.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0563P)^2^+0.2618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2224
_reflns_number_total             2436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6984.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236891
_cod_database_fobs_code          2236891