(<i>R</i>)-(+)-2-Phenylpropyl <i>p</i>-toluenesulfonate, C~16~H~18~O~3~S
Gallardo, Hugo; Merlo, Aloir A.; Vencato, Ivo; Mascarenhas, Yvonne P.; Acta Crystallographica Section C 50 (1994) 1093–1095; doi:10.1107/S0108270193014532

data_2009865
_publ_contact_author
;
    Dr Ivo Vencato
    Depto. F\'isica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_section_title
;
 (<i>R</i>)-(+)-2-Phenylpropyl <i>p</i>-toluenesulfonate,
 C~16~H~18~O~3~S
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1093
_journal_page_last               1095
_journal_paper_doi               10.1107/S0108270193014532
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C16 H18 S O3'
_chemical_formula_sum            'C16 H18 O3 S'
_chemical_formula_weight         290.4
_chemical_name_systematic
;
(R)-(+)-2-phenylpropyl p-toluenesulfonate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
;
 International Tables for X-ray Crystallography (1974, Vol. IV)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9230(10)
_cell_length_b                   15.708(2)
_cell_length_c                   8.421(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      5.7
_cell_volume                     754.2(3)
_computing_cell_refinement       SDP-Plus
_computing_data_collection       'SDP-Plus (Frenz, 1985)'
_computing_data_reduction        SDP-Plus
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4400
_diffrn_reflns_theta_max         29.15
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       irregular
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.84
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1977
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.30
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.012/[\s~2~(F) + 0.0051F~2~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1977
_reflns_number_total             3279
_reflns_observed_criterion       'F > 6.0\s(F)'
_cod_data_source_file            ha1081.cif
_cod_data_source_block           ha1081
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 3.012/[\s~2~(F) +
0.0051F~2~]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.012/[\s~2~(F) + 0.0051F~2~]'.

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               2009865