Two 1-(Arylacetyl)-2-(aminomethyl)piperidine Derivatives, a Novel Class of Highly Selective κ-Opioid Analgesics
Peeters, Oswald M.; Jamroz, Dorota; Norbert M. Blaton; De Ranter, Camiel J.; Acta Crystallographica Section C 54 (1998) 1968–1970; doi:10.1107/S0108270198008191

data_2007984
_publ_section_title
;
 Two 1-(Arylacetyl)-2-(aminomethyl)piperidine Derivatives, a Novel
 Class of Highly Selective \k-Opioid Analgesics
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1968
_journal_page_last               1970
_journal_paper_doi               10.1107/S0108270198008191
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H27 Cl2 N2 O1 1+, Cl1 1-'
_chemical_formula_sum            'C19 H27 Cl3 N2 O'
_chemical_formula_weight         405.77
_chemical_name_systematic
;(-)
 (2S)-1-[(3,4-dichlorophenyl)acetyl]-2-[(1-piperidinylium)methyl]piperidine
chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0585(6)
_cell_length_b                   7.0673(4)
_cell_length_c                   40.530(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      11.76
_cell_volume                     2021.8(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3011
_diffrn_reflns_theta_max         69.41
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.170
_exptl_absorpt_correction_T_max  .434
_exptl_absorpt_correction_T_min  .153
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      1.348
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .20
_refine_diff_density_max         .15
_refine_diff_density_min         -.14
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.03(2)
_refine_ls_extinction_coef       .0041(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2721
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+ 0.3240P]  where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .097
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                2065
_reflns_number_total             2162
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na1373.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C19 H27 Cl3 N2 O1 '
_cod_database_code               2007984