<i>N</i>-(<i>tert</i>-Butyl)-<i>N</i>-[2-hydroxy-3-(2-isopropyl-5-methylphenoxy)propyl]ammonium hydrogen oxalate
Vasuki, G.; Thamotharan, S.; Parthasarathi, V.; Ramamurthi, K.; Mohane Coumar, S.; Jindal, D. P.; Acta Crystallographica Section E 58 (2002) o93–o94; doi:10.1107/S1600536802000089

data_2200878
_publ_section_title
;<i>N</i>-(<i>tert</i>-Butyl)-<i>N</i>-[2-hydroxy-3-(2-isopropyl-5-methylphenoxy)propyl]ammonium
 hydrogen oxalate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o93
_journal_page_last               o94
_journal_paper_doi               10.1107/S1600536802000089
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C17 H30 N O2 1+, C2 H O4 1-'
_chemical_formula_moiety         'C17 H30 N O2 1+, C2 H O4 1-'
_chemical_formula_sum            'C19 H31 N O6'
_chemical_formula_weight         369.45
_chemical_name_systematic
;
N-(3-(2-isopropyl-5-methylphenoxy)-2-hydroxypropyl-N-(tert-butyl)ammonium
oxalate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 110.648(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.908(2)
_cell_length_b                   10.7630(10)
_cell_length_c                   15.784(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2052.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .0154
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4071
_diffrn_reflns_theta_full        67.94
_diffrn_reflns_theta_max         67.94
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .726
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .812
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .58
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.5356P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .149
_refine_ls_wR_factor_ref         .157
_reflns_number_gt                3066
_reflns_number_total             3723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200878
_cod_database_fobs_code          2200878