Herring-bone π–π interactions in <i>trans</i>-2,6-diphenyl-2,3,5,6-tetrahydrothiapyran-4-one
Narasimhamurthy, T.; Benny, J. C. N.; Pandiarajan, K.; Rathore, Ravindranath S.; Acta Crystallographica Section C 59 (2003) o620–o621; doi:10.1107/S0108270103019577

data_2013561
_publ_section_title
;
 Herring-bone \p--\p interactions in
 <i>trans</i>-2,6-diphenyl-2,3,5,6-tetrahydrothiapyran-4-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o620
_journal_page_last               o621
_journal_paper_doi               10.1107/S0108270103019577
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H16 O1 S1'
_chemical_formula_moiety         'C17 H16 O1 S1'
_chemical_formula_sum            'C17 H16 O S'
_chemical_formula_weight         268.38
_chemical_name_common            2,6-Diphenylthiapyran-4-one
_chemical_name_systematic
;
2,6-Diphenylthiapyran-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.02(3)
_cell_angle_beta                 94.39(3)
_cell_angle_gamma                106.39(3)
_cell_formula_units_Z            2
_cell_length_a                   5.909(2)
_cell_length_b                   9.706(3)
_cell_length_c                   13.184(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.6
_cell_measurement_theta_min      9.9
_cell_volume                     702.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'INSIGHTII (Accelrys, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2775
_diffrn_reflns_theta_full        75.76
_diffrn_reflns_theta_max         75.76
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        9.13
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.44P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.160
_refine_ls_wR_factor_ref         0.160
_reflns_number_gt                2617
_reflns_number_total             2630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1222.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               2013561
_cod_database_fobs_code          2013561