Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b']- and -[1,2-b:5,6-b']dithiophenes
Caterina Viglianisi; Lucia Becucci; Cristina Faggi; Sara Piantini; Piero Procacci; Stefano Menichetti; Journal of Organic Chemistry 78 (2013) 3496–3502; doi:10.1021/jo400205j

data_4028127
_publ_contact_author_address
;Dipartimento Chimica "U. Schiff"
Universit\`a Firenze
Via della Lastruccia 13
50019  Sesto Fiorentino
Firenze
;
_publ_contact_author_email       cristina.@unifi.it
_publ_contact_author_name        'Dr. Cristina Faggi'
_publ_section_title
;
 Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b']- and
 -[1,2-b:5,6-b']dithiophenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3496
_journal_page_last               3502
_journal_paper_doi               10.1021/jo400205j
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C22 H22 Cl2 S2'
_chemical_formula_sum            'C22 H22 Cl2 S2'
_chemical_formula_weight         421.42
_chemical_name_systematic
;
2,9-dibutyl-3,8-dichloronaphtho[1,2-b:8,7-b']dithiophene
;
_space_group_IT_number           54
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_audit_creation_date
;
'Thu Mar 29 13:22:09 2012'
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_cell_length_c                   23.3370(10)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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  1 omega -129.00  -86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -90.0000  -99.0000  -37.0000 43

  2 omega   45.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       97.9419 -162.0000 -117.0000 81

  3 omega  -12.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.5324  -37.0000 -180.0000 59

  4 omega   44.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.5324   77.0000  120.0000 71

  5 omega   28.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       97.9419  -27.0000  -91.0000 39

  6 omega  100.00  169.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       97.9419  125.0000 -150.0000 69

  7 omega   38.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       97.9419  -45.0000 -120.0000 37

  8 omega   16.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       46.5324   77.0000  -30.0000 34

;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0418
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_diffrn_standards_interval_count 200
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.432
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_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.09
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_refine_diff_density_max         0.937
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_refine_ls_extinction_coef       0.00020(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
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_refine_ls_R_factor_all          0.0751
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+2.9359P] where P=(Fo^2^+2Fc^2^)/3'
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