Structure of the antipsychotic drug 3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl}-2,9-dimethyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one (ocaperidone)
Jottier, W. I.; De Winter, H. L.; Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Acta Crystallographica Section C 48 (1992) 1827–1830; doi:10.1107/S0108270192001677

data_2000535
_publ_section_title
;Structure of the antipsychotic drug
 3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl}-2,9-dimethyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
 (ocaperidone)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1827
_journal_page_last               1830
_journal_paper_doi               10.1107/S0108270192001677
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     'C24 H25 F N4 O2'
_chemical_formula_moiety         'C24 H25 F N4 O2'
_chemical_formula_sum            'C24 H25 F N4 O2'
_chemical_formula_weight         420.49
_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                90.0
_cell_angle_beta                 102.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.950(10)
_cell_length_b                   9.782(5)
_cell_length_c                   22.070(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     4200(4)
_computing_data_reduction        'REDU4 (Stoe and Co.)'
_computing_molecular_graphics    'PLUTO (Motherwell et al.)'
_computing_publication_material  'PARST (Nardelli)'
_computing_structure_solution    'MULTAN82 (Main et al.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE-STADI4 diffractometer'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           Mo-Kalpha
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8126
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0869
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3301
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    flotation
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1776.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_obs   2.71
_refine_ls_hydrogen_treatment    calc.
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F2/[sigma2(I)+(0.04F2)2]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_observed_criterion       F>4sigma(F)
_cod_data_source_file            na0018.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-06

 Marking atoms 'N16A', 'C17A', 'C18A', 'C20A', 'C21A' and 'N16M', 'C17M',
 'C18M', 'C20M', 'C21M' as belonging to disorder sites '1' and '2' with
 the occupancies of '0.65' and '0.35' respectively.

 Antanas Vaitkus,
 2017-03-06

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F2/[sigma2(I)+(0.04F2)2]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F2/[sigma2(I)+(0.04F2)2]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4200.(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C24 H25 F N4 O2 '
_cod_database_code               2000535