<i>N</i>-Methyl-2-pyrrolidone hydrochloride
Sebastian Herler; Peter Mayer; Axel Schulz; Alexander Villinger; Acta Crystallographica Section E 63 (2007) o3991–o3991; doi:10.1107/S1600536807042997

data_2215373
_publ_section_title
;
 <i>N</i>-Methyl-2-pyrrolidone hydrochloride
;
_journal_coeditor_code           BT2495
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3991
_journal_page_last               o3991
_journal_paper_doi               10.1107/S1600536807042997
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H10 N O + , Cl -'
_chemical_formula_moiety         'C5 H10 N O + , Cl -'
_chemical_formula_sum            'C5 H10 Cl N O'
_chemical_formula_weight         135.59
_chemical_name_common            'N-Methyl-2-pyrrolidone hydrochloride'
_chemical_name_systematic
;
N-Methyl-2-pyrrolidone hydrochloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1391(2)
_cell_length_b                   8.9537(2)
_cell_length_c                   12.5976(4)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      3.134
_cell_volume                     692.46(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Windows version (Farrugia, 1997) of
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8273
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details 'Flack (1983), 471 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1124
_reflns_number_total             1192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2495.cif
_cod_data_source_block           I
_cod_database_code               2215373
_cod_database_fobs_code          2215373