4-[(4-Methylphenyl)sulfanyl]butan-2-one
Novaković, Sladjana B.; Leka, Zorica; Stevanović, Dragana; Muškinja, Jovana; Bogdanović, Goran A.; Acta Crystallographica Section E 69 (2013) o1625–; doi:10.1107/S1600536813026895

data_2238780
_publ_section_title
;
 4-[(4-Methylphenyl)sulfanyl]butan-2-one
;
_journal_coeditor_code           RZ5084
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1625
_journal_paper_doi               10.1107/S1600536813026895
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H14 O S'
_chemical_formula_moiety         'C11 H14 O S'
_chemical_formula_sum            'C11 H14 O S'
_chemical_formula_weight         194.28
_chemical_name_systematic
;
4-[(4-Methylphenyl)sulfanyl]butan-2-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           SHELXL-97
_cell_angle_alpha                88.232(8)
_cell_angle_beta                 79.343(10)
_cell_angle_gamma                61.350(13)
_cell_formula_units_Z            2
_cell_length_a                   7.2703(11)
_cell_length_b                   7.3226(7)
_cell_length_c                   11.7615(11)
_cell_measurement_reflns_used    1309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0790
_cell_measurement_theta_min      7.0270
_cell_volume                     538.80(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and Mercury (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 0.988
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Agilent Gemini S'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3254
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         72.85
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0553
_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^)+(0.1046P)^2^+0.0830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                1731
_reflns_number_total             2052
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5084.cif
_cod_data_source_block           I
_cod_database_code               2238780