<i>trans</i>-2-Phenyltetrahydropyran-3-ylmethyl <i>p</i>-toluenesulfonate
Raabe, G.; Sawicki, M.; Frauenrath, H.; Acta Crystallographica Section C 50 (1994) 462–466; doi:10.1107/S0108270193008406

data_2009563
_publ_section_title
;
 <i>trans</i>-2-Phenyltetrahydropyran-3-ylmethyl
 <i>p</i>-toluenesulfonate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              462
_journal_page_last               466
_journal_paper_doi               10.1107/S0108270193008406
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C19 H22 O4 S'
_chemical_formula_weight         346.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                98.650(10)
_cell_angle_beta                 98.340(10)
_cell_angle_gamma                101.700(10)
_cell_formula_units_Z            4
_cell_length_a                   9.225(2)
_cell_length_b                   10.141(3)
_cell_length_c                   20.198(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      7.91
_cell_volume                     1798.9(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8884
_diffrn_reflns_theta_max         25.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       4925
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.738
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4657
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         '< 0.0005'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          4657
_reflns_number_total             6495
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1064.cif
_cod_data_source_block           sh1064_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^' 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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1798.8
_cod_database_code               2009563