2-(<i>p</i>-Ethoxyphenyl)-5-hexyl-1,3-dithiane, C~18~H~28~OS~2~
Miyake, M.; Haramoto, Y.; Acta Crystallographica Section C 51 (1995) 475–477; doi:10.1107/S0108270194007584

data_2003288
_publ_section_title
;
 2-(<i>p</i>-Ethoxyphenyl)-5-hexyl-1,3-dithiane, C~18~H~28~OS~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              475
_journal_page_last               477
_journal_paper_doi               10.1107/S0108270194007584
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_sum            'C18 H28 O S2'
_chemical_formula_weight         324.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.12(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.539(3)
_cell_length_b                   5.492(2)
_cell_length_c                   23.452(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      15.0
_cell_volume                     1853.8(8)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4876
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.1165E-5
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_number_parameters     303
_refine_ls_number_reflns         1998
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.31
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1998
_reflns_number_total             4698
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1059.cif
_cod_data_source_block           oh1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1853.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003288