3-{2-[4-(4-Fluorobenzoyl)piperidino]ethyl}-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one (Pirenperone)
Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.; Acta Crystallographica Section C 51 (1995) 533–535; doi:10.1107/S0108270194008176

data_2003286
_publ_section_title
;3-{2-[4-(4-Fluorobenzoyl)piperidino]ethyl}-2-methyl-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-one
 (Pirenperone)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              533
_journal_page_last               535
_journal_paper_doi               10.1107/S0108270194008176
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Janssen Research Foundation, Belgium'
_chemical_formula_moiety         'C23 H24 F1 N3 O2 '
_chemical_formula_sum            'C23 H24 F N3 O2'
_chemical_formula_weight         393.45
_chemical_name_systematic
;
3-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-2-methyl-
4H-pyrido[1,2-a]pyrimidine-4-one
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.757(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.144(1)
_cell_length_b                   11.450(3)
_cell_length_c                   10.179(2)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_measurement_wavelength     1.54184
_cell_volume                     1998.0(7)
_computing_cell_refinement       'PARAM XRAY76 (Stewart et al., 1976)'
_computing_data_collection       'Hilger & Watts Y290 software'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEX (McArdle, 1993)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Hilger & Watts four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0244
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3491
_diffrn_reflns_theta_max         70.00
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .740
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .915
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'flotation in n-heptane/CCl4'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .26
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       .0014(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3170
_refine_ls_R_factor_all          .1846
_refine_ls_R_factor_obs          .0748
_refine_ls_shift/esd_max         .026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w=1/[\s^2^(F~o~^2^) + (0.0566P)^2^ + 2.5198P] where P = (F~o~^2^ +
 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .2297
_refine_ls_wR_factor_obs         .1648
_reflns_number_observed          1167
_reflns_number_total             3170
_reflns_observed_criterion       '> 6.0 sigma(F)'
_cod_data_source_file            na1112.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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1997.9(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C23 H24 F1 N3 O2 '
_cod_database_code               2003286