Ondansetron Hydrochloride: a Competitive Serotonin 5-HT~3~ Receptor Blocker
Chandra Mohan, K.; Ravikumar, K.; Acta Crystallographica Section C 51 (1995) 2627–2629; doi:10.1107/S0108270195008043

data_2004326
_publ_section_title
;
 Ondansetron Hydrochloride: a Competitive Serotonin 5-HT~3~ Receptor
 Blocker
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2627
_journal_page_last               2629
_journal_paper_doi               10.1107/S0108270195008043
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H20 N3 O , Cl , 2H2 O'
_chemical_formula_sum            'C18 H24 Cl N3 O3'
_chemical_formula_weight         365.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Shelrdick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 100.89(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.185(2)
_cell_length_b                   9.810(1)
_cell_length_c                   12.823(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      5
_cell_volume                     1875.8(4)
_computing_cell_refinement       'Siemens P3 Software'
_computing_data_collection       'Siemens P3 Software (Siemens, 1994)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2860
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <=1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'transparent-what colour?'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    none
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1918
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0046F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1918
_reflns_number_total             2800
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            vj1025.cif
_cod_data_source_block           vj1025a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0046F^2^]' 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)+0.0046F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004326