N—H^+^···Cl^{-^} and C—H···O interactions in 6-fluoro-3-(4-piperidinio)benz[<i>d</i>]isoxazole chloride
Yathirajan, H. S.; Narasimhamurthy, T.; Nagaraj, B.; Nagaraja, P.; Narasegowda, R. S.; Rathore, Ravindranath S.; Acta Crystallographica Section E 61 (2005) o356–o358; doi:10.1107/S1600536805000899

data_2205101
_publ_section_title
;
 N---H^+^&#x00B7;&#x00B7;&#x00B7;Cl^{-^} and
 C---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 6-fluoro-3-(4-piperidinio)benz[<i>d</i>]isoxazole chloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o356
_journal_page_last               o358
_journal_paper_doi               10.1107/S1600536805000899
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H14 F N2 O +, Cl -'
_chemical_formula_moiety         'C12 H14 F N2 O +, Cl -'
_chemical_formula_sum            'C12 H14 Cl F N2 O'
_chemical_formula_weight         256.70
_chemical_name_systematic
;
6-fluoro-3-(4-piperidinio)benz[d]isoxazole chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.109(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.020(6)
_cell_length_b                   6.608(3)
_cell_length_c                   15.119(7)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      7
_cell_volume                     1196.4(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13392
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0422
_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^)+(0.068P)^2^+0.2204P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2554
_reflns_number_total             2854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1196.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205101
_cod_database_fobs_code          2205101