2-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyl-3-tetradecyloxypropan-1-aminium bromide
Wang, Xiuhong; Wei, Xilian; Du, Panpan; Acta Crystallographica Section E 68 (2012) o246–; doi:10.1107/S1600536811054651

data_2233112
_publ_section_title
;
 2-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyl-3-tetradecyloxypropan-1-aminium
 bromide
;
_journal_coeditor_code           CV5198
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o246
_journal_paper_doi               10.1107/S1600536811054651
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H44 N O2 +, Br -'
_chemical_formula_moiety         'C20 H44 N O2 +, Br -'
_chemical_formula_sum            'C20 H44 Br N O2'
_chemical_formula_weight         410.47
_chemical_name_systematic
;
2-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyl-3-tetradecyloxypropan-1-aminium
bromide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 92.1850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9470(4)
_cell_length_b                   7.4331(5)
_cell_length_c                   26.720(2)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.6925
_cell_measurement_theta_min      2.7415
_cell_volume                     1180.29(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5657
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.6214
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0907P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                1430
_reflns_number_total             2251
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5198.cif
_cod_data_source_block           I
_cod_original_cell_volume        1180.30(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2233112
_cod_database_fobs_code          2233112