Crystal structure of <i>rac</i>-4-[2-(<i>tert</i>-butylazaniumyl)-1-hydroxyethyl]-2-(hydroxymethyl)phenol benzoate
Liu, Wenju; Chen, Qiliang; Yu, Linda; Acta Crystallographica Section E 73 (2017) 1333–1335; doi:10.1107/S2056989017011513

data_2242281
_publ_section_title
;
 Crystal structure of
 <i>rac</i>-4-[2-(<i>tert</i>-butylazaniumyl)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
 benzoate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1107/S2056989017011513
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H22 N O3 +, C7 H5 O2 -'
_chemical_formula_moiety         'C13 H22 N O3 +, C7 H5 O2 -'
_chemical_formula_sum            'C20 H27 N O5'
_chemical_formula_weight         361.42
_chemical_name_systematic
'<i>rac</i>-4-[2-(<i>tert</i>-Butylazaniumyl)-1-hydroxyethyl]-2-(hydroxymethyl)phenol benzoate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                79.953(8)
_cell_angle_beta                 69.969(5)
_cell_angle_gamma                87.796(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7525(16)
_cell_length_b                   10.691(2)
_cell_length_c                   11.220(2)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.526
_cell_measurement_theta_min      2.584
_cell_volume                     971.0(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2013)
;
_computing_data_collection
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30220
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.582
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 20
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.155
_refine_ls_extinction_coef       0.057(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.2722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3646
_reflns_number_total             4451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5403sup1.cif
_cod_data_source_block           I
_cod_database_code               2242281
_cod_database_fobs_code          2242281
_shelx_hkl_checksum              46725
_shelx_res_checksum              70687