Structures of <i>N</i>-benzyl- and <i>N</i>-cyclohexylmethyl-4-(diphenylacetoxy)piperidines
Barlow, R. B.; Howard, J. A. K.; Batsanov, A. S.; O'Shea, D.; Rathbone, D. L.; Acta Crystallographica Section C 49 (1993) 1502–1507; doi:10.1107/S0108270193000174

data_2001457
_publ_section_title
;
 Structures of <i>N</i>-benzyl- and
 <i>N</i>-cyclohexylmethyl-4-(diphenylacetoxy)piperidines
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1502
_journal_page_last               1507
_journal_paper_doi               10.1107/S0108270193000174
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C26 H28 N1 O2,Br'
_chemical_formula_sum            'C26 H28 Br N O2'
_chemical_formula_weight         466.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                94.120(10)
_cell_angle_beta                 90.96(2)
_cell_angle_gamma                94.06(2)
_cell_formula_units_Z            2
_cell_length_a                   7.052(2)
_cell_length_b                   12.1590(10)
_cell_length_c                   13.858(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      16
_cell_volume                     1181.9(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff_(limited_\w)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4512
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3102
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.00082F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          3102
_reflns_number_total             4149
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha0113.cif
_cod_data_source_block           ha0113b_structure_2_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.00082F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.00082F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1182.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H28 Br1 N1 O2'
_cod_database_code               2001457