Risperidone chloride 2.5-hydrate: a new crystalline form
Dan-Hua Wang; Yuan-Jiang Pan; Acta Crystallographica Section E 62 (2006) o768–o770; doi:10.1107/S1600536806002157

data_2207964
_publ_section_title
;
 Risperidone chloride 2.5-hydrate: a new crystalline form
;
_journal_coeditor_code           AT6075
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o768
_journal_page_last               o770
_journal_paper_doi               10.1107/S1600536806002157
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H28 F1 N4 O2 + , Cl - , 2.5H2 O1'
_chemical_formula_moiety         'C23 H28 F1 N4 O2 + , Cl - , 2.5H2 O1'
_chemical_formula_sum            'C23 H33 Cl F N4 O4.5'
_chemical_formula_weight         491.99
_chemical_name_common
;
Risperidone chloride 2.5-hydrate
;
_chemical_name_systematic
;
4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-[2-(2-methyl-4-oxo-3,4,6,7,8,9-
hexahydro-2H-pyrido[1,2-a]pyrimidin-3-yl)ethyl]piperidinium chloride
2.5-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.613(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.027(3)
_cell_length_b                   18.431(4)
_cell_length_c                   13.394(4)
_cell_measurement_reflns_used    19056
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2433.0(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Crystal Structure'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23832
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       10E1(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5562
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3581
_reflns_number_total             5562
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            at6075.cif
_cod_data_source_block           I
_cod_original_cell_volume        2433.0(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H33 Cl1 F1 N4 O4.5'
_cod_database_code               2207964
_cod_database_fobs_code          2207964