#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000535
_publ_section_title
;
 Structure of the Antipsycotic Drug 3-{2-[4-(6-Fluoro-1,2-benzisoxazol-
 -3-yl)-1-piperidinyl}-2,9-dimethyl-4H-pirido(1,2-a)pyrimidine-4-one
 (Ocaperidone)
;
loop_
_publ_author_name
 'W.I. Jottier'
 'H.L. De Winter'
 'O.M. Peeters'
 'N.M. Blaton'
 'C.J. De Ranter'
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1827
_journal_page_last  1830
_chemical_name_systematic
;
.....
;
_chemical_formula_moiety  ' C24 H25 F N4 O2 '
_chemical_formula_sum  ' C24 H25 F N4 O2 '
_chemical_formula_structural  ?
_chemical_formula_analytical  ' C24 H25 F N4 O2 '
_chemical_formula_weight  420.49
_chemical_melting_point  ?
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  ?
_cell_length_a  19.950(10)
_cell_length_b  9.782(5)
_cell_length_c  22.070(10)
_cell_angle_alpha  90.0
_cell_angle_beta  102.82(3)
_cell_angle_gamma  90.00
_cell_volume  4200.(4)
_cell_formula_units_Z  8
_cell_measurement_reflns_used  24
_cell_measurement_theta_min  15
_cell_measurement_theta_max  25
_cell_measurement_temperature  293
_exptl_crystal_description
;
;
_exptl_crystal_colour  'colourless'
_exptl_crystal_size_max  0.42
_exptl_crystal_size_mid  0.30
_exptl_crystal_size_min  0.19
_exptl_crystal_density_diffrn  1.3301
_exptl_crystal_density_meas  1.32
_exptl_crystal_density_method  'flotation'
_exptl_crystal_F_000  1776.0
_exptl_absorpt_coefficient_mu  0.0869
_exptl_absorpt_correction_type  'none'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  293
_diffrn_radiation_type  'Mo-Kalpha'
_diffrn_radiation_wavelength  0.71069
_diffrn_radiation_source  'X-ray tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'STOE-STADI4 diffractometer'
_diffrn_measurement_method  'omega/2theta'
_diffrn_reflns_number  8126
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_min  ?
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  24
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  12
_diffrn_reflns_limit_l_min  -26
_diffrn_reflns_limit_l_max  26
_diffrn_reflns_reduction_process
;
......
;
_diffrn_standards_number  2
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  180
_diffrn_standards_decay_%  'none'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 2 0 2
 5 1 -2
_reflns_observed_criterion  'F>4sigma(F)'
_refine_ls_structure_factor_coef  'F'
_refine_ls_matrix_type  'full'
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  0.071
_refine_ls_wR_factor_obs  0.075
_refine_ls_goodness_of_fit_obs  2.71
_refine_ls_number_reflns  7404
_refine_ls_number_parameters  578
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'calc.'
_refine_ls_weighting_scheme  '4F2/[sigma2(I)+(0.04F2)2]'
_refine_ls_shift/esd_max  0.06
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  0.37
_refine_diff_density_min  -0.32
_refine_ls_extinction_method  ?
_refine_ls_extinction_coef  ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 C Carbon 0.002 0.002 'IT.4  Tab.2.2A 2.3.1'
 N Nitrogen 0.004 0.003 'IT.4  Tab.2.2A 2.3.1'
 O Oxygen 0.008 0.006 'IT.4  Tab.2.2A 2.3.1'
 F Fluorine 0.014 0.010 'IT.4  Tab.2.2A 2.3.1'
 H Hydrogen 0.000 0.000 'IT.4  Tab.2.2C   '
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 C1A 0.0051(4) -0.0101(8) 0.1336(3) 0.071(3)   Uani . .
 C2A 0.0610(4) -0.0417(7) 0.1884(3) 0.049(3)   Uani . .
 C3A 0.0782(4) -0.1711(7) 0.2090(4) 0.062(3)   Uani . .
 C4A 0.1300(4) -0.1980(8) 0.2614(4) 0.067(3)   Uani . .
 C5A 0.1674(4) -0.0941(7) 0.2905(3) 0.060(3)   Uani . .
 N6A 0.1548(3) 0.0392(5) 0.2698(2) 0.047(2)   Uani . .
 C7A 0.1011(4) 0.0699(7) 0.2202(3) 0.042(3)   Uani . .
 N8A 0.0855(3) 0.1963(5) 0.2026(2) 0.044(2)   Uani . .
 C9A 0.1246(4) 0.2985(7) 0.2339(3) 0.046(3)   Uani . .
 C10A 0.1812(4) 0.2768(7) 0.2805(3) 0.046(3)   Uani . .
 C11A 0.2000(4) 0.1445(8) 0.3015(3) 0.058(3)   Uani . .
 C12A 0.1008(5) 0.4396(7) 0.2122(4) 0.077(4)   Uani . .
 O13A 0.2477(3) 0.1098(6) 0.3425(3) 0.093(3)   Uani . .
 C14A 0.2282(4) 0.3892(8) 0.3123(3) 0.059(3)   Uani . .
 C15A 0.2184(4) 0.4317(8) 0.3740(3) 0.066(3)   Uani . .
 N16A 0.2721(4) 0.5092(8) 0.4113(4) 0.044(3)   Uani . .
 C17A 0.2699(6) 0.6440(10) 0.3829(5) 0.058(4)   Uani . .
 C18A 0.3303(7) 0.7330(10) 0.4196(5) 0.061(5)   Uani . .
 C19A 0.3248(4) 0.7348(8) 0.4921(3) 0.064(3)   Uani . .
 C20A 0.3267(7) 0.6060(10) 0.5163(5) 0.059(5)   Uani . .
 C21A 0.2656(7) 0.5170(10) 0.4762(5) 0.066(4)   Uani . .
 C22A 0.3752(3) 0.8390(7) 0.5252(3) 0.045(3)   Uani . .
 N23A 0.4159(3) 0.8086(6) 0.5785(3) 0.059(2)   Uani . .
 O24A 0.4584(3) 0.9260(5) 0.5987(2) 0.0607(19) Uani . .
 C25A 0.4410(4) 1.0235(7) 0.5546(3) 0.045(3)   Uani . .
 C26A 0.4683(4) 1.1529(7) 0.5556(3) 0.052(3)   Uani . .
 C27A 0.4405(4) 1.2305(8) 0.5060(3) 0.061(3)   Uani . .
 C28A 0.3886(4) 1.1877(9) 0.4574(4) 0.079(4)   Uani . .
 C29A 0.3610(4) 1.0605(8) 0.4575(3) 0.068(3)   Uani . .
 C30A 0.3890(4) 0.9757(7) 0.5070(3) 0.045(3)   Uani . .
 F31A 0.4662(3) 1.3583(5) 0.5026(2) 0.092(2)   Uani . .
 C1B 0.1617(5) 0.4609(9) 0.6023(3) 0.091(4)   Uani . .
 C2B 0.1194(4) 0.5123(8) 0.5431(3) 0.058(3)   Uani . .
 C3B 0.1019(4) 0.6443(8) 0.5340(4) 0.070(3)   Uani . .
 C4B 0.0613(5) 0.6898(8) 0.4774(4) 0.086(4)   Uani . .
 C5B 0.0391(4) 0.6024(7) 0.4310(4) 0.074(4)   Uani . .
 N6B 0.0554(3) 0.4668(6) 0.4377(3) 0.051(3)   Uani . .
 C7B 0.0958(4) 0.4185(7) 0.4926(3) 0.051(3)   Uani . .
 N8B 0.1130(3) 0.2888(6) 0.4999(3) 0.058(3)   Uani . .
 C9B 0.0904(4) 0.2031(7) 0.4516(4) 0.058(3)   Uani . .
 C10B 0.0491(4) 0.2402(8) 0.3963(3) 0.054(3)   Uani . .
 C11B 0.0305(4) 0.3803(8) 0.3863(3) 0.056(3)   Uani . .
 C12B 0.1157(6) 0.0569(8) 0.4636(5) 0.124(6)   Uani . .
 O13B -0.0051(3) 0.4281(6) 0.3394(2) 0.085(2)   Uani . .
 C14B 0.0208(4) 0.1437(8) 0.3435(3) 0.069(4)   Uani . .
 C15B -0.0528(4) 0.0961(8) 0.3448(3) 0.058(3)   Uani . .
 N16B -0.0821(3) 0.0031(6) 0.2937(3) 0.051(2)   Uani . .
 C17B -0.1569(4) -0.0093(8) 0.2881(4) 0.063(3)   Uani . .
 C18B -0.1902(4) -0.0990(7) 0.2345(4) 0.060(3)   Uani . .
 C19B -0.1594(3) -0.2409(7) 0.2413(3) 0.046(3)   Uani . .
 C20B -0.0813(4) -0.2278(8) 0.2500(3) 0.064(3)   Uani . .
 C21B -0.0512(4) -0.1331(7) 0.3038(4) 0.066(3)   Uani . .
 C22B -0.1882(3) -0.3345(7) 0.1883(3) 0.045(3)   Uani . .
 N23B -0.2365(3) -0.2906(6) 0.1425(3) 0.056(2)   Uani . .
 O24B -0.2539(3) -0.4040(5) 0.1003(2) 0.0591(17) Uani . .
 C25B -0.2144(4) -0.5100(7) 0.1251(3) 0.049(3)   Uani . .
 C26B -0.2150(4) -0.6399(8) 0.0983(3) 0.056(3)   Uani . .
 C27B -0.1701(4) -0.7293(7) 0.1330(4) 0.061(3)   Uani . .
 C28B -0.1272(4) -0.6999(8) 0.1887(3) 0.065(4)   Uani . .
 C29B -0.1266(4) -0.5711(8) 0.2134(3) 0.059(3)   Uani . .
 C30B -0.1715(3) -0.4753(7) 0.1807(3) 0.045(3)   Uani . .
 F31B -0.1670(3) -0.8573(5) 0.1092(2) 0.090(2)   Uani . .
 N16M 0.2484(8) 0.581(2)   0.3949(6) 0.037(4)   Uiso . .
 C17M 0.2190(10) 0.634(2)   0.4408(9) 0.048(6)   Uiso . .
 C18M 0.2620(10) 0.765(2)   0.4720(8) 0.036(5)   Uiso . .
 C20M 0.3650(10) 0.646(2)   0.4520(9) 0.043(5)   Uiso . .
 C21M 0.3158(9) 0.522(2)   0.4234(8) 0.034(5)   Uiso . .
 H1A -0.00700 -0.09700 0.10300 0.0925 Uiso calc C1A
 H2A 0.01700 0.06900 0.10900 0.0925 Uiso calc C1A
 H3A -0.03400 0.01400 0.15000 0.0925 Uiso calc C1A
 H4A 0.05300 -0.24500 0.18700 0.0823 Uiso calc C3A
 H5A 0.13800 -0.28900 0.27600 0.0887 Uiso calc C4A
 H6A 0.20400 -0.11100 0.32500 0.0798 Uiso calc C5A
 H7A 0.07400 0.43500 0.17100 0.1013 Uiso calc C12A
 H8A 0.13900 0.49700 0.21300 0.1013 Uiso calc C12A
 H9A 0.07400 0.47500 0.23900 0.1013 Uiso calc C12A
 H10A 0.22200 0.46700 0.28600 0.0773 Uiso calc C14A
 H11A 0.27400 0.35800 0.31900 0.0773 Uiso calc C14A
 H12A 0.20700 0.35200 0.39600 0.0861 Uiso calc C15A
 H13A 0.17500 0.48800 0.36700 0.0861 Uiso calc C15A
 H23A 0.32400 1.03200 0.42500 0.0887 Uiso calc C29A
 H24A 0.37200 1.24800 0.42300 0.1039 Uiso calc C28A
 H25A 0.50400 1.18400 0.58800 0.0671 Uiso calc C26A
 H1B 0.20900 0.47700 0.60400 0.1140 Uiso calc C1B
 H2B 0.15400 0.36500 0.60400 0.1140 Uiso calc C1B
 H3B 0.14900 0.50400 0.63600 0.1140 Uiso calc C1B
 H4B 0.11800 0.70800 0.56600 0.0937 Uiso calc C3B
 H5B 0.05000 0.78400 0.47200 0.1165 Uiso calc C4B
 H6B 0.01100 0.63500 0.39300 0.0963 Uiso calc C5B
 H7B 0.08200 0.00300 0.47700 0.1583 Uiso calc C12B
 H8B 0.15700 0.05700 0.49400 0.1583 Uiso calc C12B
 H9B 0.12400 0.01900 0.42600 0.1583 Uiso calc C12B
 H10B 0.05000 0.06700 0.34600 0.0887 Uiso calc C14B
 H11B 0.01900 0.19000 0.30500 0.0887 Uiso calc C14B
 H12B -0.08200 0.17400 0.34300 0.0760 Uiso calc C15B
 H13B -0.05100 0.04900 0.38300 0.0760 Uiso calc C15B
 H14B -0.06100 -0.17000 0.34000 0.0836 Uiso calc C21B
 H15B -0.00300 -0.12500 0.30900 0.0836 Uiso calc C21B
 H16B -0.07200 -0.19100 0.21300 0.0823 Uiso calc C20B
 H17B -0.06100 -0.31500 0.25800 0.0823 Uiso calc C20B
 H18B -0.17000 -0.28000 0.27700 0.0608 Uiso calc C19B
 H19B -0.18100 -0.06000 0.19800 0.0608 Uiso calc C18B
 H20B -0.23900 -0.10400 0.23100 0.0608 Uiso calc C18B
 H21B -0.17700 0.08000 0.28300 0.0811 Uiso calc C17B
 H22B -0.16500 -0.05000 0.32500 0.0811 Uiso calc C17B
 H23B -0.09700 -0.54700 0.25200 0.0760 Uiso calc C29B
 H24B -0.09700 -0.76800 0.21000 0.0836 Uiso calc C28B
 H25B -0.24400 -0.66300 0.05900 0.0722 Uiso calc C26B
_atom_site_disorder_group  'yes'