Novel selective κ-opioid ligands
Peeters, Oswald M.; Jamroz, Dorota; Norbert M. Blaton; Camiel J. De Ranter; Acta Crystallographica Section C 55 (1999) 458–461; doi:10.1107/S0108270198012736

data_2008214
_publ_section_title
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 Novel selective \k-opioid ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              458
_journal_page_last               461
_journal_paper_doi               10.1107/S0108270198012736
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C21 H31 N2 O2 1+, Cl 1-, 2(H2 O)'
_chemical_formula_sum            'C21 H35 Cl N2 O4'
_chemical_formula_weight         414.96
_chemical_name_systematic
;
(-)-(2S)-2-[(Methylethylaminium)methyl]-1-[(5,6,7,8-tetrahydro-5-oxo-2-
naphthyl)acetyl]piperidine chloride dihydrate
;
_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                   7.2011(8)
_cell_length_b                   7.6300(6)
_cell_length_c                   41.223(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.50
_cell_measurement_theta_min      2.29
_cell_volume                     2265.0(3)
_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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Siemens P4 four-circle diffractometer   '
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3227
_diffrn_reflns_theta_max         69.09
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .800
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XEMP (Siemens, 1989)'
_exptl_crystal_colour            'colourless                              '
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate                                   '
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .04
_refine_diff_density_max         .20
_refine_diff_density_min         -.17
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .01(3)
_refine_ls_extinction_coef       .0028(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2928
_refine_ls_R_factor_all          .0819
_refine_ls_R_factor_gt           .0500
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+ 1.0035P]  where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1302
_refine_ls_wR_factor_ref         .1302
_reflns_number_gt                2087
_reflns_number_total             2928
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bm1280.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 
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_cod_original_formula_sum        'C21 H35 Cl1 N2 O4'
_cod_database_code               2008214