1-Benzylpiperidin-4-one <i>O</i>-(2-bromobenzyl)oxime
Moreno-Fuquen, Rodolfo; Loaiza, Alix E.; Diaz-Velandia, John; Kennedy, Alan R.; Morrison, Catriona A.; Acta Crystallographica Section E 68 (2012) o3039–; doi:10.1107/S1600536812040263

data_2236216
_publ_section_title
;
 1-Benzylpiperidin-4-one <i>O</i>-(2-bromobenzyl)oxime
;
_journal_coeditor_code           GG2101
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3039
_journal_paper_doi               10.1107/S1600536812040263
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H21 Br N2 O'
_chemical_formula_moiety         'C19 H21 Br N2 O'
_chemical_formula_sum            'C19 H21 Br N2 O'
_chemical_formula_weight         373.29
_chemical_melting_point          341.0(10)
_chemical_name_systematic
;
1-Benzylpiperidin-4-one <i>O</i>-(2-bromobenzyl)oxime
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.037(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1586(5)
_cell_length_b                   5.6731(2)
_cell_length_c                   14.6425(4)
_cell_measurement_reflns_used    4022
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.984
_cell_measurement_theta_min      3.219
_cell_volume                     1712.31(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '\w scans'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9090
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut from large needle'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.3261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3556
_reflns_number_total             4525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236216
_cod_database_fobs_code          2236216