Novel synthesis of bridged phenylthienylethenes and dithienylethenes via Pd-catalyzed double-cyclization reactions of diarylhexadienynes
Abdur Rahman, S. M.; Sonoda, Motohiro; Ono, Miyako; Miki, Koji; Tobe, Yoshito; Organic Letters 8 (2006) 1197–1200; doi:10.1021/ol0600281

data_1513311
_publ_section_title
;
 Novel synthesis of bridged phenylthienylethenes and dithienylethenes via
 Pd-catalyzed double-cyclization reactions of diarylhexadienynes
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   6
_journal_name_full               'Organic Letters'
_journal_page_first              1197
_journal_page_last               1200
_journal_paper_doi               10.1021/ol0600281
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C14 H8 S2'
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_chemical_melting_point          ?
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_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.315(7)
_cell_angle_beta                 83.118(6)
_cell_angle_gamma                83.334(7)
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_cell_length_a                   7.169(1)
_cell_length_b                   17.422(3)
_cell_length_c                   17.421(2)
_cell_measurement_reflns_used    8489
_cell_measurement_temperature    114.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2144.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
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_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         0.73
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.0000
_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   0.963
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4899
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0970P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2097
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_reflns_threshold_expression     >2.0sigma(I)
_cod_duplicate_entry             1505884
_cod_data_source_file            ol0600281sup2.cif
_cod_data_source_block           Z-9e-crystal-B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-22

 Marked entry as a duplicate of entry 1505884.

 Antanas Vaitkus,
 2019-09-22
;
_cod_original_cell_volume        2144.3(5)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C56 H32 S8 '
_cod_database_code               1513311