Domino Heck-C-H activation Reaction of Unsymmetrically Substituted [3]Cumulene
T.Furuta; Tomohiro Asakawa; Satoshi Fujii; Mie Iinuma; Toshiyuki Kan; Kiyoshi Tanaka; Chemical Communications  (2006) –; doi:10.1039/b607684j

data_7101362
_publ_section_title
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Domino Heck-C-H activation Reaction of Unsymmetrically Substituted [3]Cumulene
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_journal_issue                   34
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b607684j
_journal_year                    2006
_chemical_formula_moiety         'C26 H21 N O3 '
_chemical_formula_sum            'C26 H21 N O3'
_chemical_formula_weight         395.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.444(10)
_cell_angle_beta                 110.963(9)
_cell_angle_gamma                110.197(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7108(14)
_cell_length_b                   11.2338(13)
_cell_length_c                   10.2696(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      25.2
_cell_volume                     1043.0(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_standards_decay_%        -0.25
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      1.000
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4216
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.3030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0246Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3072
_reflns_number_gt                4216
_reflns_number_total             5174
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b607684j.txt
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_formula_sum        'C26 H21 N O3 '
_cod_database_code               7101362