Structure of 3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino]ethyl}-6,7,8,9-tetrahydro-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one (risperidone)
Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 49 (1993) 1698–1700; doi:10.1107/S0108270193002240

data_2001416
_publ_section_title
;Structure of
 3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino]ethyl}-6,7,8,9-tetrahydro-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
 (risperidone)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1698
_journal_page_last               1700
_journal_paper_doi               10.1107/S0108270193002240
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C23 H27 F1 N4 O2'
_chemical_formula_sum            'C23 H27 F N4 O2'
_chemical_formula_weight         410.49
_chemical_name_systematic
;
3-{2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-ethyl}-
6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 113.74(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.240(10)
_cell_length_b                   9.767(7)
_cell_length_c                   16.590(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      19.00
_cell_volume                     2112(3)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'locally adapted REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'NRCVAX (Gabe et al., 1989)'
_computing_structure_solution
;
NRCVAX (Gabe, Le Page, Charland, Lee & White,1989)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe STADI-4 four-circle'
_diffrn_measurement_method       '\w scan '
_diffrn_radiation_monochromator  'perpendicular mounted graphite 002'
_diffrn_radiation_source         'fine focus Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .0232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7773
_diffrn_reflns_reduction_process
;
equivalent reflections averaged
;
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        8.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .0846
_exptl_absorpt_correction_T_max  .660
_exptl_absorpt_correction_T_min  .624
_exptl_absorpt_correction_type   '(Empirical; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.2912
_exptl_crystal_description       Dipyramid
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .25
_refine_diff_density_min         -.19
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       .00
_refine_ls_extinction_method     'none '
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1710
_refine_ls_R_factor_all          .1050
_refine_ls_R_factor_obs          .0475
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00120F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0702
_refine_ls_wR_factor_obs         .0635
_reflns_number_observed          1710
_reflns_number_total             3402
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            na1034.cif
_cod_data_source_block           na1034_structure_1_of_1
_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^(F) + 0.00120F^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) +
0.00120F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C23 H27 F1 N4 O2'
_cod_database_code               2001416