Crystallographic investigations of select cathinones: emerging illicit street drugs known as `bath salts'
Wood, Matthew R.; Lalancette, Roger A.; Bernal, Ivan; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614025637

data_2019759
_publ_section_title
;
 Crystallographic investigations of select cathinones: emerging illicit
 street drugs known as `bath salts'
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614025637
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H16 N O3 +, Cl -'
_chemical_formula_moiety         'C12 H16 N O3 +, Cl -'
_chemical_formula_sum            'C12 H16 Cl N O3'
_chemical_formula_weight         257.71
_chemical_name_systematic
;
<i>N</i>-{1-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)carbonyl]ethyl}ethanaminium
chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.3310(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6159(4)
_cell_length_b                   7.1060(3)
_cell_length_c                   17.6348(6)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.05
_cell_measurement_theta_min      4.32
_cell_volume                     1282.97(9)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008<i>b</i>)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2014)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008<i>b</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9602
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         70.047
_diffrn_reflns_theta_min         4.318
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008<i>a</i>)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.4462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                2097
_reflns_number_total             2253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3326sup1.cif
_cod_data_source_block           IV
_cod_database_code               2019759
_cod_database_fobs_code          2019759
_shelx_hkl_checksum              9176
_shelx_res_checksum              4974