Trihexyphenidyl hydrochloride: a powder diffraction study
Maccaroni, Elisabetta; Malpezzi, Luciana; Masciocchi, Norberto; Acta Crystallographica Section E 66 (2010) o2511–; doi:10.1107/S1600536810035294

data_2227338
_publ_section_title
;
 Trihexyphenidyl hydrochloride: a powder diffraction study
;
_journal_coeditor_code           CV2721
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2511
_journal_paper_doi               10.1107/S1600536810035294
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H32 N O +, Cl -'
_chemical_formula_moiety         'C20 H32 N O +, Cl -'
_chemical_formula_sum            'C20 H32 Cl N O'
_chemical_formula_weight         337.93
_chemical_name_common            'Trihexyphenidyl hydrochloride'
_chemical_name_systematic
;
1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)piperidinium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.0265(8)
_cell_length_b                   11.2297(4)
_cell_length_c                   5.8931(2)
_cell_measurement_temperature    298
_cell_volume                     1987.09(11)
_computing_cell_refinement       'TOPAS-R (Coelho, 2005)'
_computing_data_collection       'D8 software (Bruker, 2005)'
_computing_data_reduction        'TOPAS-R (Coelho, 2005)'
_computing_molecular_graphics    'SHELXTL/NT (Sheldrick, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'TOPAS-R (Coelho, 2005)'
_computing_structure_solution    'TOPAS-R (Coelho, 2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.7234
_exptl_crystal_density_diffrn    1.1295
_exptl_crystal_F_000             736
_pd_char_colour                  white
_pd_char_particle_morphology     'no specific habit'
_pd_meas_number_of_points        4994
_pd_meas_scan_method             step
_pd_prep_pressure                101.325
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        104.86
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
;
March--Dollase (Dollase, 1986); direction of preferred orientation 100,
texture parameter <i>r</i> = 0.763).
;
_pd_proc_ls_profile_function
'fundamental parameters (Cheary & Coelho, 1992)'
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_expected     0.008
_pd_proc_ls_prof_wR_factor       0.075
_pd_spec_mounting                'packed powder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   9.556
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     100
_refine_ls_number_restraints     46
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/\s(Y~obs~)^2^'
_cod_data_source_file            cv2721.cif
_cod_data_source_block           I
_cod_original_cell_volume        1987.08(12)
_cod_original_formula_sum        'C20 H32 Cl N O '
_cod_database_code               2227338