Structure and absolute configuration of a high affinity 5-HT~3~ receptor antagonist, (5a<i>S</i>,9a<i>S</i>)-<i>N</i>-[(3<i>S</i>)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5a,6,7,8,9,9a-hexahydro-4-dibenzofurancarboxamide hydrochloride
Ammon, H. L.; Youssefyeh, R. D.; Airey, J. E.; Studt, W. L.; Campbell, H. F.; Powers, M. R.; Golec, F. A.; Acta Crystallographica Section C 49 (1993) 1551–1554; doi:10.1107/S0108270193000824

data_2001482
_publ_section_title
;Structure and absolute configuration of a high affinity 5-HT~3~ receptor
 antagonist,
 (5a<i>S</i>,9a<i>S</i>)-<i>N</i>-[(3<i>S</i>)-1-azabicyclo[2.2.2]octan-3-yl]-2-chloro-5a,6,7,8,9,9a-hexahydro-4-dibenzofurancarboxamide
 hydrochloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1551
_journal_page_last               1554
_journal_paper_doi               10.1107/S0108270193000824
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H26 Cl N2 O2 1+, Cl 1-'
_chemical_formula_sum            'C20 H26 Cl2 N2 O2'
_chemical_formula_weight         397.34
_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 Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4530(4)
_cell_length_b                   9.5633(5)
_cell_length_c                   27.831(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      7.9
_cell_volume                     1983.7(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1797
_diffrn_reflns_theta_max         59.9
_diffrn_standards_decay_%        -2.2_to_1.3_-0.5_av.
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.08
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  1.213
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       4.47E-6(6)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     340
_refine_ls_number_reflns         1668
_refine_ls_R_factor_obs          0.030
_refine_ls_structure_factor_coef 'F [1/\s^2^(F~o~)\S(F~o~-F~c~)^2^]'
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1668
_reflns_number_total             1757
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1018.cif
_cod_data_source_block           cr1018_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1983.7(4)
_cod_database_code               2001482