Crystalline form B of risperidone
Dan-Hua Wang; Ming-Hua Zhou; Xiu-Rong Hu; Acta Crystallographica Section E 62 (2006) o3527–o3528; doi:10.1107/S1600536806027930

data_2209872
_publ_section_title
;
 Crystalline form B of risperidone
;
_journal_coeditor_code           HK2060
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3527
_journal_page_last               o3528
_journal_paper_doi               10.1107/S1600536806027930
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H27 F N4 O2'
_chemical_formula_moiety         'C23 H27 F N4 O2'
_chemical_formula_sum            'C23 H27 F N4 O2'
_chemical_formula_weight         410.49
_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
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.240(17)
_cell_angle_beta                 79.514(13)
_cell_angle_gamma                81.397(17)
_cell_formula_units_Z            4
_cell_length_a                   9.938(4)
_cell_length_b                   11.016(6)
_cell_length_c                   20.274(9)
_cell_measurement_reflns_used    11861
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2098.0(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20587
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.675
_refine_ls_extinction_coef       16E1(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9462
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                3536
_reflns_number_total             9462
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hk2060.cif
_cod_data_source_block           I
_cod_original_cell_volume        2097.8(17)
_cod_database_code               2209872