The conformational analyses of 2-amino-<i>N</i>-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments
Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620008244

data_2022170
_publ_section_title
;
 The conformational analyses of
 2-amino-<i>N</i>-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in
 different environments
;
_journal_coeditor_code           KY3196
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620008244
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H22 N O2 +, C6 H4 N O2 -'
_chemical_formula_moiety         'C13 H22 N O2 +, C6 H4 N O2 -'
_chemical_formula_sum            'C19 H26 N2 O4'
_chemical_formula_weight         346.42
_chemical_name_systematic
'(<i>R</i>,<i>S</i>)-<i>N</i>-[2-(2,6-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium pyridine-2-carboxylate'
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.98280(10)
_cell_length_b                   10.98280(10)
_cell_length_c                   31.8240(4)
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      70.426
_cell_measurement_theta_min      4.251
_cell_volume                     3838.67(7)
_computing_cell_refinement
;
CrysAlisPRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPRO (Rigaku OD, 2015)
;
_computing_structure_refinement
;
SIR2014 (Burla <i>et al.</i>,  2015) and SHELXL2018 (Sheldrick,
2015)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15589
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.625
_diffrn_reflns_theta_min         4.258
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1323 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0474P)^2^+0.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3428
_reflns_number_total             3670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3196sup1.cif
_cod_data_source_block           2p
_cod_original_cell_volume        3838.67(8)
_cod_database_code               2022170
_cod_database_fobs_code          2022170
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.786
_shelx_hkl_checksum              25543
_shelx_res_checksum              4102