Benzyl 2-(benzylsulfanyl)benzoate
Leka, Zorica; Novaković, Sladjana B.; Bogdanović, Goran A.; Radić, Gordana P.; Ratković, Zoran R.; Acta Crystallographica Section E 69 (2013) o285–o286; doi:10.1107/S1600536813001761

data_2237391
_publ_section_title
;
 Benzyl 2-(benzylsulfanyl)benzoate
;
_journal_coeditor_code           RZ5036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o285
_journal_page_last               o286
_journal_paper_doi               10.1107/S1600536813001761
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H18 O2 S'
_chemical_formula_moiety         'C21 H18 O2 S'
_chemical_formula_sum            'C21 H18 O2 S'
_chemical_formula_weight         334.41
_chemical_name_systematic
;
Benzyl 2-(benzylsulfanyl)benzoate
;
_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           SHELXL-97
_cell_angle_alpha                72.748(8)
_cell_angle_beta                 86.477(6)
_cell_angle_gamma                89.941(6)
_cell_formula_units_Z            2
_cell_length_a                   5.6957(3)
_cell_length_b                   12.1117(11)
_cell_length_c                   13.0813(11)
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2988
_cell_measurement_theta_min      3.5423
_cell_volume                     860.04(12)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
 <i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
'WinGX (Farrugia, 2012), PLATON (Spek, 2009) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Gemini Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5368
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.44
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2554
_reflns_number_total             3299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5036.cif
_cod_data_source_block           I
_cod_database_code               2237391
_cod_database_fobs_code          2237391