Absolute Configuration of (<i>R</i>)-1-Phenylethylammonium (<i>S</i>)-2-(6-Methoxy-2-naphthyl)propionate
Dupont, L.; Pirotte, B.; De Tullio, P.; Delarge, J.; Acta Crystallographica Section C 52 (1996) 393–395; doi:10.1107/S0108270195011954

data_2004532
_publ_contact_author
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           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 Li\`ege, Belgium
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_publ_section_title
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 Absolute Configuration of (<i>R</i>)-1-Phenylethylammonium
 (<i>S</i>)-2-(6-Methoxy-2-naphthyl)propionate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              393
_journal_page_last               395
_journal_paper_doi               10.1107/S0108270195011954
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H12 N 1+, C14 H13 O3 1-'
_chemical_formula_sum            'C22 H25 N O3'
_chemical_formula_weight         351.43
_chemical_name_systematic
;
(R)-1-Phenylethylaminium (S)-2-(6-methoxy-2-naphthyl)propionate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.462(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6395(9)
_cell_length_b                   5.9814(6)
_cell_length_c                   13.6907(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.040
_cell_measurement_theta_min      24.603
_cell_volume                     950.26(14)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1529
_diffrn_reflns_theta_max         57.53
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   'semi-empirical, \y scan (Stoe & Cie, 1987c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.0(4)
_refine_ls_extinction_coef       0.0072(12)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.944
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment
;
H atoms were included as riding atoms
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0716P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0879
_reflns_number_observed          1081
_reflns_number_total             1459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1198.cif
_cod_data_source_block           sm0161
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0716P)^2^] where P=(F~o~^2^+2F~c~^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)+(0.0716P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004532
_cod_database_fobs_code          2004532