Inversion twinning in a second polymorph of the hydrochloride salt of the recreational drug ethylone
Cameron, T. Stanley; Grossert, J. Stuart; Maheux, Chad R.; Alarcon, Idralyn Q.; Copeland, Catherine R.; Linden, Anthony; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615004295

data_2019890
_publ_section_title
;
 Inversion twinning in a second polymorph of the hydrochloride salt of the
 recreational drug ethylone
;
_journal_coeditor_code           SK3581
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615004295
_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
;
[1-(1,3-Benzodioxol-5-yl)-1-oxopropan-2-yl]ethanaminium 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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.90225(16)
_cell_length_b                   7.13000(16)
_cell_length_c                   25.4692(5)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      73.0210
_cell_measurement_theta_min      6.4230
_cell_volume                     1253.42(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976), Mercury (Macrae <i>et al.</i>,  2008)
and
CrystalStructure (Rigaku, 2007)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova (dual radiation)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7202
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.800
_diffrn_reflns_theta_min         3.471
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.336
_refine_ls_abs_structure_details
;
Refined as an inversion twin using 929 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1079P)^2^+1.0836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                2286
_reflns_number_total             2421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3581sup1.cif
_cod_data_source_block           I
_cod_database_code               2019890
_cod_database_fobs_code          2019890
_shelx_hkl_checksum              86562
_shelx_res_checksum              15496