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_2007983
_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         'C18 H25 Cl2 N2 O 1+, Cl 1-, H2 O'
_chemical_formula_sum            'C18 H27 Cl3 N2 O2'
_chemical_formula_weight         409.77
_chemical_name_systematic
;(+)
 (2R)-1-[(3,4-dichlorophenyl)acetyl]-2-[(1-pyrrolidinylium)methyl]piperidine
chloride
 monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.574(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8417(4)
_cell_length_b                   10.2086(5)
_cell_length_c                   14.6099(8)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      10.70
_cell_volume                     999.67(10)
_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  .049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2603
_diffrn_reflns_theta_max         67.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  .653
_exptl_absorpt_correction_T_min  .320
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .28
_refine_diff_density_min         -.25
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(2)
_refine_ls_extinction_coef       .0051(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2034
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0540P)^2^ + 0.2242P]  where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .103
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                1941
_reflns_number_total             2034
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na1373.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        999.67(9)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H27 Cl3 N2 O2 '
_cod_database_code               2007983