Absolute Configuration of the Double Salt of <i>cis</i>-4-Amino-5-chloro-<i>N</i>-{1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-1-ium-4-yl}-2-methoxybenzamide Tartrate (Cisapride Tartrate)
Oswald M. Peeters; Norbert M. Blaton; Camiel J. De Ranter; Acta Crystallographica Section C 53 (1997) 597–599; doi:10.1107/S0108270196015181

data_2006132
_publ_section_title
;Absolute Configuration of the Double Salt of
 <i>cis</i>-4-Amino-5-chloro-<i>N</i>-{1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-1-ium-4-yl}-2-methoxybenzamide
 Tartrate (Cisapride Tartrate)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               599
_journal_paper_doi               10.1107/S0108270196015181
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C23 H30 Cl1 F1 N3 O4 1+, C4 H5 O6 1-'
_chemical_formula_moiety         'C23 H30 Cl1 F1 N3 O4 1+, C4 H5 O6 1-'
_chemical_formula_sum            'C27 H35 Cl F N3 O10'
_chemical_formula_weight         616.03
_chemical_name_systematic
;
cis-4-Amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-
3-methoxy-4-piperidylium}-2-methoxybenzamide tartrate
;
_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'
_atom_type_scat_source           'IntTabIV,  Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.412(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7641(4)
_cell_length_b                   26.785(2)
_cell_length_c                   12.5316(7)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      10.92
_cell_volume                     2849.2(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_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    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8566
_diffrn_reflns_theta_max         57.22
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  .867
_exptl_absorpt_correction_T_min  .620
_exptl_absorpt_correction_type   'empirical (XEMP; Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      1.428
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         .18
_refine_diff_density_min         -.19
_refine_ls_abs_structure_Flack   -0.003(15)
_refine_ls_extinction_coef       0.00140(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         7766
_refine_ls_R_factor_all          .0511
_refine_ls_R_factor_obs          .0415
_refine_ls_shift/esd_max         .007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.9086P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1092
_refine_ls_wR_factor_obs         .1092
_reflns_number_observed          6793
_reflns_number_total             7766
_reflns_observed_criterion       F^2^>2sigma(F^2^)
_cod_data_source_file            na1275.cif
_cod_data_source_block           Y
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.9086P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0564P)^2^+0.9086P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H35 Cl1 F1 N3 O10'
_cod_database_code               2006132