(<i>S</i>)-(–)-1-(4-Methylphenyl)ethylammonium chloride
Hernández, Guadalupe; Bernès, Sylvain; Portillo, Roberto; Gutiérrez, René; Acta Crystallographica Section E 63 (2007) o1053–o1055; doi:10.1107/S1600536807003753

data_2212074
_publ_section_title
;
 (<i>S</i>)-(--)-1-(4-Methylphenyl)ethylammonium chloride
;
_journal_coeditor_code           BV2046
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1053
_journal_page_last               o1055
_journal_paper_doi               10.1107/S1600536807003753
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H14 N +, Cl -'
_chemical_formula_moiety         'C9 H14 N +, Cl -'
_chemical_formula_sum            'C9 H14 Cl N'
_chemical_formula_weight         171.66
_chemical_name_common            '(S)-(p-Tolyl)ethylammonium chloride'
_chemical_name_systematic
;
(S)-(-)-1-(4-Methylphenyl)ethylammonium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4849(9)
_cell_length_b                   9.1520(13)
_cell_length_c                   19.867(4)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.56
_cell_measurement_theta_min      4.75
_cell_volume                     997.3(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2315
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983), 431 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0642P)^2^+0.076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                1779
_reflns_number_total             2128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2046.cif
_cod_data_source_block           I
_cod_database_code               2212074
_cod_database_fobs_code          2212074