Diisopropyl{2-[2-(2-oxopyrrolidin-1-yl)acetamido]ethyl}ammonium hydrogen sulfate
Bambagiotti-Alberti, Massimo; Bartolucci, Gianluca; Bruni, Bruno; Coran, Silvia A.; Di Vaira, Massimo; Acta Crystallographica Section E 64 (2008) o1160–; doi:10.1107/S1600536808015341

data_2218501
_publ_section_title
;
 Diisopropyl{2-[2-(2-oxopyrrolidin-1-yl)acetamido]ethyl}ammonium
 hydrogen sulfate
;
_journal_coeditor_code           PV2084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1160
_journal_paper_doi               10.1107/S1600536808015341
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H28 N3 O2 +, H S O4 -'
_chemical_formula_moiety         'C14 H28 N3 O2 +, H O4 S -'
_chemical_formula_sum            'C14 H29 N3 O6 S'
_chemical_formula_weight         367.46
_chemical_name_systematic
;
Diisopropyl{2-[2-(2-oxopyrrolidin-1-yl)acetamido]ethyl}ammonium hydrogen
sulfate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.165(4)
_cell_angle_beta                 89.394(4)
_cell_angle_gamma                89.509(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7834(3)
_cell_length_b                   11.1755(4)
_cell_length_c                   12.9012(6)
_cell_measurement_reflns_used    6722
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      4.58
_cell_volume                     930.95(7)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur PX Ultra CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Diffraction Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7656
_diffrn_reflns_theta_full        72.71
_diffrn_reflns_theta_max         72.71
_diffrn_reflns_theta_min         4.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(ABSPACK in  CrysAlisPro RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.567
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0779P)^2^+0.7081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                3253
_reflns_number_total             3356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2084.cif
_cod_data_source_block           I
_cod_database_code               2218501
_cod_database_fobs_code          2218501