3-[4-(2-Amino-2-oxoethyl)phenoxy]-2-hydroxy-<i>N</i>-isopropylpropanaminium 1,1'-binaphthyl-2,2'-diyl phosphate
Wang, En-Ju; Chen, Guang-Ying; Acta Crystallographica Section E 67 (2011) o91–; doi:10.1107/S1600536810049494

data_2228823
_publ_section_title
;
 3-[4-(2-Amino-2-oxoethyl)phenoxy]-2-hydroxy-<i>N</i>-isopropylpropanaminium
 1,1'-binaphthyl-2,2'-diyl phosphate
;
_journal_coeditor_code           NG5070
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o91
_journal_paper_doi               10.1107/S1600536810049494
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H23 N2 O3 +, C20 H12 O4 P -'
_chemical_formula_moiety         'C14 H23 N2 O3 +, C20 H12 O4 P -'
_chemical_formula_sum            'C34 H35 N2 O7 P'
_chemical_formula_weight         614.61
_chemical_name_systematic
;
3-[4-(2-Amino-2-oxoethyl)phenoxy]-2-hydroxy-<i>N</i>-isopropylpropanaminium
1,1'-binaphthyl-2,2'-diyl phosphate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8646(14)
_cell_length_b                   26.145(4)
_cell_length_c                   11.9306(16)
_cell_measurement_reflns_used    4710
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.646
_cell_measurement_theta_min      2.587
_cell_volume                     3077.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14697
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details 'Flack (1983), 2855 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5261
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0409P)^2^+0.2334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                3982
_reflns_number_total             5261
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5070.cif
_cod_data_source_block           I
_cod_original_cell_volume        3077.1(7)
_cod_database_code               2228823
_cod_database_fobs_code          2228823