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_2001456
_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         'C27 H30 N1 O2,Br1'
_chemical_formula_sum            'C27 H30 Br N O2'
_chemical_formula_weight         480.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.906(3)
_cell_length_b                   9.826(3)
_cell_length_c                   28.039(8)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      13
_cell_volume                     2453.7(13)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff_(limited_\w)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1863
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.45
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1138
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0005F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          1138
_reflns_number_total             1863
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha0113.cif
_cod_data_source_block           ha0113a_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0005F^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)+0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2454.0(10)
_cod_original_formula_sum        'C27 H30 Br1 N1 O2'
_cod_database_code               2001456