Crystal structure of (<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium (<i>R</i>)-4-chloromandelate
Peng, Yangfeng; Rohani, Sohrab; Boyle, Paul D.; He, Quan; Acta Crystallographica Section E 70 (2014) o1223–o1224; doi:10.1107/S1600536814023204

data_2240177
_publ_section_title
;
 Crystal structure of (<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium
 (<i>R</i>)-4-chloromandelate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1223
_journal_page_last               o1224
_journal_paper_doi               10.1107/S1600536814023204
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H18 N +, C8 H6 Cl O3 -'
_chemical_formula_moiety         'C15 H18 N +, C8 H6 Cl O3 -'
_chemical_formula_sum            'C23 H24 Cl N O3'
_chemical_formula_weight         397.88
_chemical_name_systematic
;
(<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium (<i>R</i>)-4-chloromandelate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 107.868(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.783(5)
_cell_length_b                   9.6993(19)
_cell_length_c                   12.796(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.79
_cell_measurement_theta_min      2.47
_cell_volume                     2100.6(9)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.947
_diffrn_reflns_theta_min         3.819
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.446
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7574
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.0666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                6778
_reflns_number_total             7574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5008sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2100.6(8)
_cod_database_code               2240177
_cod_database_fobs_code          2240177
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              14912
_shelx_res_checksum              75587
_shelxl_version_number           2014/6