Three <i>trans</i>-2,6-Diaryl Derivatives of Oximes of <i>N</i>-Hydroxy-4-piperidone
Díaz, Eduardo; Barrios, Héctor; Toscano, Rubén A.; Acta Crystallographica Section C 53 (1997) 1468–1471; doi:10.1107/S0108270197002953

data_2006564
_publ_section_title
;
 Three <i>trans</i>-2,6-Diaryl Derivatives of Oximes of
 <i>N</i>-Hydroxy-4-piperidone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1468
_journal_page_last               1471
_journal_paper_doi               10.1107/S0108270197002953
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H20 N4 O2'
_chemical_formula_sum            'C15 H20 N4 O2'
_chemical_formula_weight         288.35
_chemical_name_systematic
;
trans-1-hydroxy-2,6-bis(1-methyl-2-pyrrolyl)-4-piperidone 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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.67(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.169(5)
_cell_length_b                   14.129(8)
_cell_length_c                   10.039(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      5.4
_cell_volume                     1442.3(14)
_computing_cell_refinement       'Nicolet P3 software'
_computing_data_collection
'Nicolet P3 software (Nicolet XRD Corporation, 1980)'
_computing_data_reduction        'Nicolet P3 software'
_computing_molecular_graphics    SHELXTL-PC
_computing_publication_material  SHELXTL-PC
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nicolet P3/F diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1587
_diffrn_reflns_theta_max         49.99
_diffrn_reflns_theta_min         4.35
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.398
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_obs          .0898
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2085P)^2^+0.8940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2585
_refine_ls_wR_factor_obs         .2555
_reflns_number_observed          1395
_reflns_number_total             1477
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1113.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.2085P)^2^+0.8940P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.2085P)^2^+0.8940P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006564