Potential β-blockers. I. 2-<i>tert</i>-Butyl-1,2,3,4-tetrahydro-4,6,8-trihydroxyisoquinolinium sulfate dihydrate
Olszak, T.A.; Grabowski, M.J.; Brzezińska, E.; Acta Crystallographica Section C 50 (1994) 283–284; doi:10.1107/S0108270193010157

data_2009457
_publ_section_title
;
 Potential \b-blockers. I.
 2-<i>tert</i>-Butyl-1,2,3,4-tetrahydro-4,6,8-trihydroxyisoquinolinium
 sulfate dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              283
_journal_page_last               284
_journal_paper_doi               10.1107/S0108270193010157
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H23 N1 O7 S1'
_chemical_formula_sum            'C13 H23 N O7 S'
_chemical_formula_weight         321.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_atom_type_scat_source           'CRULER Package'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.570(3)
_cell_length_b                   16.5790(10)
_cell_length_c                   11.8970(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      15
_cell_volume                     3071.0(7)
_diffrn_measurement_device       'Kuma K4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5706
_diffrn_reflns_theta_max         80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.5083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3901(3)
_exptl_crystal_density_meas      1.428
_exptl_crystal_description       'thick tabular'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.40
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_number_parameters     281
_refine_ls_number_reflns         1871
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.079
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1871
_reflns_number_total             2810
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1042.cif
_cod_data_source_block           hu1042_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-09

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

    Replacing symmetry operators
        1-x,1-y,z
        1-x,1-y,-z
        x,y,z-1
        1-x,y,-z
        3/2-x,1-y,z-1
    with
        -x+1/2,-y,z
        x+1/2,-y+1/2,-z+1/2
        -x,y+1/2,-z+1/2
        -x,-y,-z
        x-1/2,y,-z
        -x-1/2,y-1/2,z-1/2
        x,-y-1/2,z-1/2
    in '_symmetry_equiv_pos_as_xyz' loop, because:

    a) Old symmetry operators do not constitute any of known spacegroups;

    b) Fixed set of symmetry operators are full set of 'P n c a'
       spacegroup symmetry operators.

    Andrius Merkys
    2014-06-18

;
_cod_original_sg_symbol_Hall     '-P 2a -2n'
_cod_original_formula_sum        'C13 H23 N1 O7 S1'
_cod_database_code               2009457