Methyl (<i>Z,E</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 61 (2005) o1569–o1570; doi:10.1107/S160053680501336X

data_2205872
_publ_section_title
;Methyl
 (<i>Z,E</i>)-\a-(methoxyimino)-2-[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxymethyl]benzeneacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1569
_journal_page_last               o1570
_journal_paper_doi               10.1107/S160053680501336X
_journal_volume                  61
_journal_year                    2005
_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,E)-\a-methoxyimino-\a-(1-{[3-
(trifluoromethyl)phenyl]ethylideneaminooxymethyl}benzene)acetate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4800(14)
_cell_length_b                   22.1594(15)
_cell_length_c                   7.7029(6)
_cell_measurement_reflns_used    27239
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.94
_cell_volume                     3837.1(5)
_computing_cell_refinement
'DENZO aand SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_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      173.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
345 frames via \w-rotation (\D\w=1\%) and two times 100 s per frame
(three 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  0.040
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27239
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0329
_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^)+(0.005P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                2109
_reflns_number_total             3790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6661.cif
_cod_data_source_block           I
_cod_database_code               2205872
_cod_database_fobs_code          2205872