(+)-(3<i>S</i>,4<i>R</i>)-Norcisapride hydrogen (2<i>R</i>,3<i>R</i>)-tartrate monohydrate
Peeters, Oswald M.; Blaton, Norbert M.; Acta Crystallographica Section E 58 (2002) o1169–o1171; doi:10.1107/S1600536802017683

data_2201422
_publ_section_title
;
 (+)-(3<i>S</i>,4<i>R</i>)-Norcisapride hydrogen
 (2<i>R</i>,3<i>R</i>)-tartrate monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1169
_journal_page_last               o1171
_journal_paper_doi               10.1107/S1600536802017683
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C14 H21 Cl N3 O3 1+, C4 H5 O6 1-, H2 O'
_chemical_formula_moiety         'C14 H21 Cl N3 O3 1+, C4 H5 O6 1-, H2 O'
_chemical_formula_sum            'C18 H28 Cl N3 O10'
_chemical_formula_weight         481.89
_chemical_name_systematic
;
(+)-(3S,4R)-cis-4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-1-ium-4-yl)
benzamide hydrogen (2R,3R)-dihydroxybutanedioate 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                 93.980(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6086(4)
_cell_length_b                   10.6640(10)
_cell_length_c                   14.0482(6)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      10.78
_cell_volume                     1137.10(13)
_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), PLATON (Spek, 1998) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_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     1.54178
_diffrn_reflns_av_R_equivalents  .0332
_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            2935
_diffrn_reflns_theta_max         69.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  .593
_exptl_absorpt_correction_T_min  .325
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .26
_refine_diff_density_max         .21
_refine_diff_density_min         -.26
_refine_ls_abs_structure_details 'Flack (1983), 220 Friedel pairs'
_refine_ls_abs_structure_Flack   -.01(2)
_refine_ls_extinction_coef       .026(2)
_refine_ls_extinction_expression
;
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin((2\q)]^-1/4^
;
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2350
_refine_ls_R_factor_all          .0381
_refine_ls_R_factor_gt           .0371
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^+ 0.2043P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1068
_refine_ls_wR_factor_ref         .1068
_reflns_number_gt                2280
_reflns_number_total             2350
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cm6017.cif
_cod_data_source_block           I
_cod_original_cell_volume        1137.10(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H28 Cl N3 O10  '
_cod_database_code               2201422