1-(1-Benzofuran-2-yl)ethanone <i>O</i>-(4-chlorobenzyl)oxime
Kosmalski, Tomasz; Gzella, Andrzej K.; Acta Crystallographica Section E 68 (2012) o3178–; doi:10.1107/S1600536812042675

data_2236136
_publ_section_title
;
 1-(1-Benzofuran-2-yl)ethanone <i>O</i>-(4-chlorobenzyl)oxime
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3178
_journal_paper_doi               10.1107/S1600536812042675
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H14 Cl N O2'
_chemical_formula_moiety         'C17 H14 Cl N O2'
_chemical_formula_sum            'C17 H14 Cl N O2'
_chemical_formula_weight         299.74
_chemical_melting_point_gt       377
_chemical_melting_point_lt       378
_chemical_name_systematic
;
1-(1-Benzofuran-2-yl)ethanone <i>O</i>-(4-chlorobenzyl)oxime
;
_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                93.802(7)
_cell_angle_beta                 97.998(7)
_cell_angle_gamma                95.363(7)
_cell_formula_units_Z            2
_cell_length_a                   5.8842(4)
_cell_length_b                   7.1173(6)
_cell_length_c                   17.2313(16)
_cell_measurement_reflns_used    3128
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.39
_cell_volume                     709.19(10)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2010)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.907
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9366
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0487P)^2^+0.7613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2817
_reflns_number_total             3407
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt6848.cif
_cod_data_source_block           I
_cod_database_code               2236136
_cod_database_fobs_code          2236136