(<i>E</i>)-Methyl 3-(4-chlorophenyl)-2-{2-[(<i>E</i>)-(hydroxyimino)methyl]phenoxymethyl}acrylate
SakthiMurugesan, K.; Govindan, E.; Srinivasan, J.; Bakthadoss, M.; SubbiahPandi, A.; Acta Crystallographica Section E 67 (2011) o2754–; doi:10.1107/S1600536811038372

data_2231822
_publ_section_title
;
 (<i>E</i>)-Methyl
 3-(4-chlorophenyl)-2-{2-[(<i>E</i>)-(hydroxyimino)methyl]phenoxymethyl}acrylate
;
_journal_coeditor_code           BT5635
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2754
_journal_paper_doi               10.1107/S1600536811038372
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H16 Cl N O4'
_chemical_formula_moiety         'C18 H16 Cl N O4'
_chemical_formula_sum            'C18 H16 Cl N O4'
_chemical_formula_weight         345.77
_chemical_name_systematic
;
(<i>E</i>)-Methyl 3-(4-chlorophenyl)-2-{2-[(<i>E</i>)-(hydroxyimino)methyl]
phenoxymethyl}acrylate
;
_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                72.289(3)
_cell_angle_beta                 74.319(2)
_cell_angle_gamma                63.429(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8860(4)
_cell_length_b                   9.3428(5)
_cell_length_c                   12.1494(6)
_cell_measurement_reflns_used    6056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.5
_cell_volume                     848.63(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans '
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22640
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'white crystalline'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0713P)^2^+0.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                4013
_reflns_number_total             6056
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5635.cif
_cod_data_source_block           I
_cod_database_code               2231822
_cod_database_fobs_code          2231822