2-Hydroxy-3-octyloxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium bromide
Liu, Jiuqiang; Wei, Zengbin; Wei, Xilian; Zhang, Chong; Acta Crystallographica Section E 66 (2010) o2865–; doi:10.1107/S1600536810040705

data_2227735
_publ_section_title
;
 2-Hydroxy-3-octyloxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium
 bromide
;
_journal_coeditor_code           JJ2054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2865
_journal_paper_doi               10.1107/S1600536810040705
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H32 N O2 +, Br -'
_chemical_formula_moiety         'C14 H32 N O2 +, Br -'
_chemical_formula_sum            'C14 H32 Br N O2'
_chemical_formula_weight         326.32
_chemical_name_systematic
;
2-Hydroxy-3-octyloxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethylpropan-1-aminium
bromide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.9230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9713(11)
_cell_length_b                   7.4780(12)
_cell_length_c                   19.992(2)
_cell_measurement_reflns_used    889
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.419
_cell_measurement_theta_min      3.065
_cell_volume                     891.5(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4642
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SABABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.298
_refine_ls_abs_structure_details 'Flack (1983), <b>1124 FRIEDEL PAIRS</b>'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                1168
_reflns_number_total             2827
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        891.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2227735
_cod_database_fobs_code          2227735