(<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate
Dayananda, A.S.; Dutkiewicz, Grzegorz; Yathirajan, H. S.; Kubicki, Maciej; Acta Crystallographica Section E 68 (2012) o1054–o1055; doi:10.1107/S160053681200935X

data_2234347
_publ_section_title
;
 (<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate
;
_journal_coeditor_code           NR2021
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1054
_journal_page_last               o1055
_journal_paper_doi               10.1107/S160053681200935X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H23 N2 O +, C4 H5 O6 -'
_chemical_formula_moiety         'C17 H23 N2 O +, C4 H5 O6 -'
_chemical_formula_sum            'C21 H28 N2 O7'
_chemical_formula_weight         420.45
_chemical_name_common
;
(<i>R</i>)-Doxylaminium (<i>R</i>,<i>R</i>)-tartrate
;
_chemical_name_systematic
;
(<i>R</i>)-dimethyl{2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl}azanium
(<i>R</i>,<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate
;
_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                 108.301(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4419(4)
_cell_length_b                   18.4394(8)
_cell_length_c                   8.3517(4)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8252
_cell_measurement_theta_min      2.8772
_cell_volume                     1088.09(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4562
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.114
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0316P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3228
_reflns_number_total             3539
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nr2021.cif
_cod_data_source_block           I
_cod_original_cell_volume        1088.09(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234347
_cod_database_fobs_code          2234347