Supramolecular architectures of succinates of 1-hydroxypropan-2-aminium derivatives
Żesławska, Ewa; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618008574

data_2021168
_publ_section_title
;
 Supramolecular architectures of succinates of 1-hydroxypropan-2-aminium
 derivatives
;
_journal_coeditor_code           SK3695
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618008574
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H22 N O2 +, 0.5C4 H4 O4 2-'
_chemical_formula_moiety         'C13 H22 N O2 +, 0.5(C4 H4 O4 2-)'
_chemical_formula_sum            'C15 H24 N O4'
_chemical_formula_weight         282.35
_chemical_name_systematic
'Bis{(<i>R</i>,<i>S</i>)-<i>N</i>-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium} succinate'
_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   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.581(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5982(3)
_cell_length_b                   8.8651(2)
_cell_length_c                   15.2964(3)
_cell_measurement_reflns_used    7678
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      71.112
_cell_measurement_theta_min      4.321
_cell_volume                     1528.79(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19130
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.482
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                2573
_reflns_number_total             2966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3695sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2021168
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.906
_shelx_hkl_checksum              48238
_shelx_res_checksum              57132
_shelxl_version_number           .2013
_cod_database_fobs_code 2021168