Risperidone <i>N</i>-oxide hydrogen peroxide methanol solvate
K. Ravikumar; B. Sridhar; S. G. Manjunath; Saji Thomas; Acta Crystallographica Section E 61 (2005) o2515–o2517; doi:10.1107/S1600536805022002

data_2206358
_publ_section_title
;
 Risperidone <i>N</i>-oxide hydrogen peroxide methanol solvate
;
_journal_coeditor_code           BT6696
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2515
_journal_page_last               o2517
_journal_paper_doi               10.1107/S1600536805022002
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H27 F N4 O3, H2 O2, C H4 O'
_chemical_formula_moiety         'C23 H27 F N4 O3, H2 O2, C H4 O'
_chemical_formula_sum            'C24 H33 F N4 O6'
_chemical_formula_weight         492.54
_chemical_name_systematic
;4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-hydroxy-1-[2-(2-methyl-4-oxo-3,4,6,7,8,9-
hexahydro-2H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidine
 N-oxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.503(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.007(4)
_cell_length_b                   7.7558(8)
_cell_length_c                   17.214(2)
_cell_measurement_reflns_used    5217
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.28
_cell_volume                     4761.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0833P)^2^+3.9805P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                3527
_reflns_number_total             4173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6696.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206358
_cod_database_fobs_code          2206358