Ethyl (<i>Z</i>)-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate
Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Zayed, Mohie E. M.; Alamry, Khalid A.; Shafiq, Muhammad; Acta Crystallographica Section E 68 (2012) o3274–; doi:10.1107/S1600536812044285

data_2237031
_publ_section_title
;
 Ethyl
 (<i>Z</i>)-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate
;
_journal_coeditor_code           SU2515
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3274
_journal_paper_doi               10.1107/S1600536812044285
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H13 Cl N2 O3'
_chemical_formula_moiety         'C11 H13 Cl N2 O3'
_chemical_formula_sum            'C11 H13 Cl N2 O3'
_chemical_formula_weight         256.68
_chemical_name_systematic
;
Ethyl (<i>Z</i>)-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.468(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7480(2)
_cell_length_b                   9.9256(4)
_cell_length_c                   13.3084(4)
_cell_measurement_reflns_used    2064
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      75.6255
_cell_measurement_theta_min      4.4509
_cell_volume                     626.98(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3153
_diffrn_reflns_theta_full        75.81
_diffrn_reflns_theta_max         75.81
_diffrn_reflns_theta_min         5.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.198
_refine_ls_abs_structure_details 'Flack (1983), 466 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0575P)^2^+0.0434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                1685
_reflns_number_total             1824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2515.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237031
_cod_database_fobs_code          2237031