Ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk; Acta Crystallographica Section E 63 (2007) o4081–o4081; doi:10.1107/S1600536807044583

data_2215405
_publ_contact_author_address
;
Department of Chemistry
Pukyong National University
599-1 Daeyeon 3-dong Nam-gu,
Busan 608-737, Republic of Korea
;
_publ_contact_author_email       uklee@pknu.ac.kr
_publ_contact_author_fax         +82-51-628-8147
_publ_contact_author_name        'Prof. Uk Lee'
_publ_contact_author_phone       +82-51-620-6374
_publ_section_title
;
 Ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
;
_journal_coeditor_code           CF2138
_journal_date_accepted           2007-09-12
_journal_date_recd_electronic    2007-09-07
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4081
_journal_page_last               o4081
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807044583
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H13 I O4 S'
_chemical_formula_moiety         'C13 H13 I O4 S'
_chemical_formula_sum            'C13 H13 I O4 S'
_chemical_formula_weight         392.19
_chemical_name_systematic
;
Ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
;
_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
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_atom_sites_solution_secondary   difmap
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                70.6290(10)
_cell_angle_beta                 78.6230(10)
_cell_angle_gamma                65.3700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4311(4)
_cell_length_b                   9.8128(5)
_cell_length_c                   10.0299(5)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.38
_cell_volume                     709.92(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_min         2.16
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_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0287P)^2^+0.5008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2900
_reflns_number_total             3053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2138.cif
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_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               2215405
_cod_database_fobs_code          2215405