Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1670–; doi:10.1107/S1600536813028146

data_2238800
_publ_section_title
;
 Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
;
_journal_coeditor_code           SU2658
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1670
_journal_paper_doi               10.1107/S1600536813028146
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H11 F3 O2 S'
_chemical_formula_moiety         'C15 H11 F3 O2 S'
_chemical_formula_sum            'C15 H11 F3 O2 S'
_chemical_formula_weight         312.30
_chemical_name_common
;
Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
;
_chemical_name_systematic
;
Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
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_cell_length_c                   15.6614(7)
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_cell_measurement_theta_min      4.0180
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Agilent Gemini EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         72.367
_diffrn_reflns_theta_min         4.021
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.12
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.2842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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