Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.
Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin; Acta crystallographica. Section C, Structural chemistry 81 (2025) 252–258; doi:10.1107/S2053229625002499

data_2312804
_publ_section_title
;
 Crystal structures of two pyrrolidin-1-yl derivatives of cathinone:
 &#x3b1;-PVP and &#x3b1;-D2PV.
;
_journal_coeditor_code           VP3040
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              252
_journal_page_last               258
_journal_paper_doi               10.1107/S2053229625002499
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C18 H20 N O +, Cl -'
_chemical_formula_moiety         'C18 H20 N O +, Cl -'
_chemical_formula_sum            'C18 H20 Cl N O'
_chemical_formula_weight         301.80
_chemical_name_systematic
;
1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium 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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 95.466(2)
_cell_angle_gamma                90
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_cell_length_b                   12.5522(3)
_cell_length_c                   12.6674(3)
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    288.0(10)
_cell_measurement_theta_max      73.5510
_cell_measurement_theta_min      4.3400
_cell_volume                     1601.29(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      288.0(10)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
;
Agilent SuperNova with an Atlas detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10531
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.695
_diffrn_reflns_theta_min         4.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0644P)^2^+0.3292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2731
_reflns_number_total             3140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3040sup1.cif
_cod_data_source_block           ch24_pk1510_1a
_cod_depositor_comments
'Adding full bibliography for 2312803--2312805.cif.'
_cod_original_cell_volume        1601.30(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312804
_cod_database_fobs_code          2312804
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.921
_shelx_hkl_checksum              77279
_shelx_res_checksum              16171