The dangerous new synthetic drug α-PVP as the hydrated chloride salt α-pyrrolidinopentiophenone hydrochloride 0.786-hydrate
Wood, Matthew R.; Bernal, Ivan; Lalancette, Roger A.; Acta Crystallographica Section C 72 (2016) 48–51; doi:10.1107/S2053229615023621

data_2020323
_publ_section_title
;
 The dangerous new synthetic drug \a-PVP as the hydrated chloride salt
 \a-pyrrolidinopentiophenone hydrochloride 0.786-hydrate
;
_journal_coeditor_code           LG3180
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              48
_journal_page_last               51
_journal_paper_doi               10.1107/S2053229615023621
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C15 H22 N O + , Cl - , 0.786H2 O'
_chemical_formula_moiety         'C15 H22 N O +, Cl -, 0.786(H2 O)'
_chemical_formula_sum            'C15 H23.57 Cl N O1.79'
_chemical_formula_weight         281.95
_chemical_name_common
'Alpha-pyrrolidinopentiophenone chloride hydrate'
_chemical_name_systematic
;
1-(1-Oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride 0.786-hydrate
;
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 119.2730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9428(3)
_cell_length_b                   9.3285(2)
_cell_length_c                   13.6865(3)
_cell_measurement_reflns_used    8883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.63
_cell_volume                     1552.82(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT 2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14334
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.630
_diffrn_reflns_theta_min         3.634
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             607.4
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0389P)^2^+1.8447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2455
_reflns_number_total             2756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3180sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020323.cif.

 Adding full bibliography for 2020323.cif.
;
_cod_database_code               2020323
_cod_database_fobs_code          2020323
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.867
_shelx_hkl_checksum              21360
_shelx_res_checksum              59151