Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.
Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.; Acta crystallographica. Section C, Structural chemistry 80 (2024) 91–97; doi:10.1107/S2053229624000561

data_2312416
_publ_section_title
;
 Crystal structure and analytical profile of
 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `&#x3b1;-D2PV': a
 synthetic cathinone seized by law enforcement, along with its diluent
 sugar, myo-inositol.
;
_journal_coeditor_code           EQ3015
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              91
_journal_page_last               97
_journal_paper_doi               10.1107/S2053229624000561
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '2C18 H20 N O +, 2Cl -, H2 O'
_chemical_formula_moiety         '2(C18 H20 N O +), 2(Cl -), H2 O'
_chemical_formula_sum            'C36 H42 Cl2 N2 O3'
_chemical_formula_weight         621.62
_chemical_name_systematic
;
1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.3840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.89260(10)
_cell_length_b                   11.96630(10)
_cell_length_c                   19.38720(10)
_cell_measurement_reflns_used    34597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.235
_cell_measurement_theta_min      2.351
_cell_volume                     3170.20(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>,  2020) and <i>DIAMOND</i> (Putz &
Brandenburg,
2019)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58892
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         76.389
_diffrn_reflns_theta_min         4.638
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0404P)^2^+2.5790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3089
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eq3015.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2312416--2312417.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312416
_shelx_hkl_checksum              23740
_shelx_res_checksum              16824