1-(1-Benzofuran-2-yl)ethanone <i>O</i>-(2,6-difluorobenzyl)oxime
Kosmalski, Tomasz; Gzella, Andrzej K.; Acta Crystallographica Section E 70 (2014) o91–; doi:10.1107/S1600536813034090

data_2239169
_publ_section_title
;
 1-(1-Benzofuran-2-yl)ethanone <i>O</i>-(2,6-difluorobenzyl)oxime
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o91
_journal_paper_doi               10.1107/S1600536813034090
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H13 F2 N O2'
_chemical_formula_moiety         'C17 H13 F2 N O2'
_chemical_formula_sum            'C17 H13 F2 N O2'
_chemical_formula_weight         301.28
_chemical_melting_point_gt       346
_chemical_melting_point_lt       348
_chemical_name_systematic
;
1-(1-Benzofuran-2-yl)ethanone <i>O</i>-(2,6-difluorobenzyl)oxime
;
_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                 90.020(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.36652(17)
_cell_length_b                   17.0314(4)
_cell_length_c                   11.2047(2)
_cell_measurement_reflns_used    10469
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.17
_cell_volume                     1405.77(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3088
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       indefinite
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0434P)^2^+0.5216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2887
_reflns_number_total             3548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2281sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.76(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239169
_cod_database_fobs_code          2239169