(<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide
Sandifer, Jace D.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o2539–; doi:10.1107/S1600536812032552

data_2236049
_publ_section_title
;
 (<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide
;
_journal_coeditor_code           ZQ2176
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2539
_journal_paper_doi               10.1107/S1600536812032552
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H8 N1 O2 + , Br1 -'
_chemical_formula_moiety         'C4 H8 N1 O2 +, Br1 -'
_chemical_formula_sum            'C4 H8 Br N O2'
_chemical_formula_weight         182.02
_chemical_melting_point          514
_chemical_name_systematic
;
(<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.14250(10)
_cell_length_b                   9.4196(2)
_cell_length_c                   11.0394(3)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      41.154
_cell_measurement_theta_min      2.546
_cell_volume                     638.74(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
<i>IDEAL</i> (Gould <i>et al.</i>, 1988) and <i>WinGX</i> (Farrugia,
1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4072
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         40.75
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    6.347
_exptl_absorpt_correction_T_max  0.3357
_exptl_absorpt_correction_T_min  0.2998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.743
_refine_ls_abs_structure_details
;
Flack (1983) and Hooft <i>et al.</i> (2008), with 1724 Friedel
pairs
;
_refine_ls_abs_structure_Flack   0.030(7)
_refine_ls_extinction_coef       0.0198(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     76
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.6239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                3915
_reflns_number_total             4072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2176.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C4 H8 Br1 N1 O2'
_cod_database_code               2236049
_cod_database_fobs_code          2236049