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_2312803
_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          'C15 H22 N O +, Cl -, H2 O'
_chemical_formula_moiety         'C15 H22 N O +, Cl -, H2 O'
_chemical_formula_sum            'C15 H24 Cl N O2'
_chemical_formula_weight         285.80
_chemical_name_systematic
;
1-(1-Oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride monohydrate
;
_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   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 118.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.158(3)
_cell_length_b                   9.698(3)
_cell_length_c                   13.509(3)
_cell_measurement_reflns_used    572
_cell_measurement_temperature    289.0(10)
_cell_measurement_theta_max      54.4150
_cell_measurement_theta_min      3.4600
_cell_volume                     1636.4(8)
_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      289.0(10)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.967
_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  0.2114
_diffrn_reflns_av_unetI/netI     0.1632
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10212
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.537
_diffrn_reflns_theta_min         3.539
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.0059(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0990
_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^)+(0.1158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.3511
_reflns_number_gt                863
_reflns_number_total             3193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3040sup1.cif
_cod_data_source_block           ch24_pk1508_3
_cod_depositor_comments
'Adding full bibliography for 2312803--2312805.cif.'
_cod_original_cell_volume        1636.3(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312803
_cod_database_fobs_code          2312803
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              71089
_shelx_res_checksum              80750