A novel photocycloaddition of substituted pyridines with benzofuran
Sakamoto, Masami; Kinbara, Ai; Yagi, Tadao; Mino, Takashi; Fujita, Tsutomu; Yamaguchi, Kentaro; Chemical Communications  (2000) 1201–; doi:10.1039/b002396p

data_7115111
_publ_section_title
;
 A novel photocycloaddition of substituted pyridines with benzofuran
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1201
_journal_paper_doi               10.1039/b002396p
_journal_year                    2000
_chemical_formula_moiety         'C16 H14 N2 O2 '
_chemical_formula_sum            'C16 H14 N2 O2'
_chemical_formula_weight         264.28
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_date             'Fri Feb 28 11:01:04 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.024(6)
_cell_length_b                   29.192(7)
_cell_length_c                   11.183(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      24.4
_cell_volume                     5558(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04868
_diffrn_orient_matrix_UB_12      0.01912
_diffrn_orient_matrix_UB_13      -0.00380
_diffrn_orient_matrix_UB_21      -0.02392
_diffrn_orient_matrix_UB_22      -0.02237
_diffrn_orient_matrix_UB_23      -0.05710
_diffrn_orient_matrix_UB_31      -0.02257
_diffrn_orient_matrix_UB_32      -0.01753
_diffrn_orient_matrix_UB_33      0.06871
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1410
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         67.62
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        -0.32
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2208.00
_exptl_crystal_size_max          0.500
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_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.193
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0584
_refine_ls_shift/esd_max         0.0204
_refine_ls_shift/esd_mean        0.0034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0658
_reflns_number_observed          1151
_reflns_number_total             1410
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b002396p.txt
_cod_data_source_block           BFOMe2_96-12-25_
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5557(3)
_cod_original_sg_symbol_H-M      'F d d 2    '
_cod_original_formula_sum        'C16 H14 N2 O2 '
_cod_database_code               7115111