Crystal structure and Hirshfeld surface analysis of (<i>S</i>)-<i>N</i>-methyl-1-phenylethan-1-aminium chloride
Kirchhoff, Jan-Lukas; Brieger, Lukas; Strohmann, Carsten; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989021013645

data_2244001
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>S</i>)-<i>N</i>-methyl-1-phenylethan-1-aminium chloride
;
_journal_coeditor_code           DX2041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021013645
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C9 H14 N +, Cl -'
_chemical_formula_moiety         'C9 H14 N +, Cl -'
_chemical_formula_sum            'C9 H14 Cl N'
_chemical_formula_weight         171.671
_chemical_name_systematic
;
(<i>S</i>)-<i>N</i>-Methyl-1-phenylethan-1-aminium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7723(6)
_cell_length_b                   7.1806(5)
_cell_length_c                   20.542(2)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      3.17
_cell_volume                     998.94(15)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_reduction
;
APEX4 (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>APEX4</i> (Bruker, 2021), <i>CrystalExplorer21</i> (Spackman <i>et
al.</i>,  2021;
Turner <i>et al.</i>,  2017), <i>publCIF</i> (Westrip, 2010),
<i>Mercury</i> (Macrae <i>et al.</i>,  2020),
<i>NoSpherA2</i> (Kleemiss <i>et al.</i>,  2021),
<i>GaussView 6.016</i> (Frisch <i>et al.</i>,  2016), <i>Gaussian 09
Revision A.02</i>
(Frisch <i>et al.</i>,  2016), <i>Molekel 4.3</i> (Fl\"ukiger <i>et
al.</i>,  2000),
<i>PLATON</i> (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45327
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.37
_diffrn_reflns_theta_min         3.01
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.6499
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             368.574
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.371
_refine_diff_density_max         0.1355
_refine_diff_density_min         -0.2181
_refine_ls_abs_structure_details
;
Hooft <i>et al.</i>, 2010
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_goodness_of_fit_ref   1.1409
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1409
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0110
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0242
_refine_ls_wR_factor_ref         0.0244
_reflns_number_gt                4785
_reflns_number_total             4856
_reflns_threshold_expression     I>=2\s(I)
_cod_data_source_file            dx2041sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        998.96(16)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2244001