Methyl (<i>E</i>,<i>E</i>)-{2-[({[1,3-dimethyl-5-(2-fluorophenoxy)-1<i>H</i>-pyrazol-4-ylmethylene]amino}oxy)methyl]phenyl}-2-(methoxyimino)acetate
Yan Li; Xiang-Ping Yang; Hong-Quan Zhang; Xiang-Gao Meng; Zhao-Jie Liu; Acta Crystallographica Section E 62 (2006) o2027–o2029; doi:10.1107/S1600536806014292

data_2208980
_publ_section_title
;Methyl
 (<i>E</i>,<i>E</i>)-{2-[({[1,3-dimethyl-5-(2-fluorophenoxy)-1<i>H</i>-pyrazol-4-ylmethylene]amino}oxy)methyl]phenyl}-2-(methoxyimino)acetate
;
_journal_coeditor_code           RZ2018
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2027
_journal_page_last               o2029
_journal_paper_doi               10.1107/S1600536806014292
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H23 F N4 O5'
_chemical_formula_moiety         'C23 H23 F N4 O5'
_chemical_formula_sum            'C23 H23 F N4 O5'
_chemical_formula_weight         454.45
_chemical_name_systematic
;
Methyl (E,E)-(2-[({[1,3-dimethyl-5-(2-fluorophenoxy)-1H-pyrazol-4-
ylmethylene]amino}oxy)methyl]phenyl)-2-(methoxyimino)acetate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2781(10)
_cell_length_b                   16.1865(12)
_cell_length_c                   20.1828(15)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      2.47
_cell_volume                     4664.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24306
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0786P)^2^+0.6674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                2596
_reflns_number_total             4578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2018.cif
_cod_data_source_block           I
_cod_database_code               2208980
_cod_database_fobs_code          2208980