Methyl (<i>Z</i>,<i>Z</i>)-α-(methoxyimino)-2-[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxymethyl]benzeneacetate
Banerjee, Kaushik; Ligon, Axel Patrick; Schürmann, Markus; Preut, Hans; Spiteller, Michael; Acta Crystallographica Section E 60 (2004) o525–o526; doi:10.1107/S1600536804004738

data_2203377
_publ_section_title
;Methyl
 (<i>Z</i>,<i>Z</i>)-\a-(methoxyimino)-2-[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxymethyl]benzeneacetate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o525
_journal_page_last               o526
_journal_paper_doi               10.1107/S1600536804004738
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H19 F3 N2 O4'
_chemical_formula_moiety         'C20 H19 F3 N2 O4'
_chemical_formula_sum            'C20 H19 F3 N2 O4'
_chemical_formula_weight         408.37
_chemical_name_systematic
;
Methyl (Z,Z)-\a-(methoxyimino)-2-[({1-[3-
(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl]benzeneacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.945(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0122(11)
_cell_length_b                   6.9993(6)
_cell_length_c                   36.417(4)
_cell_measurement_reflns_used    3855
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.96
_cell_volume                     2041.1(4)
_computing_cell_refinement
;
DENZO & SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO & SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97, PARST95 (Nardelli, 1995) and PLATON (Spek, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
535 frames via \w-rotation (\D\w=1\%) and two times 50 s per frame
(four sets at different \k-angles)
;
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            3855
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.086
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [1.0 exp(4.20(sin\q/\l)^2^)]/[\s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                1275
_reflns_number_total             3538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6418.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203377
_cod_database_fobs_code          2203377