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_7115112
_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         266.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Oct 30 09:12:52 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.75(1)
_cell_angle_beta                 105.73(2)
_cell_angle_gamma                108.74(1)
_cell_formula_units_Z            2
_cell_length_a                   9.903(2)
_cell_length_b                   10.132(2)
_cell_length_c                   7.430(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      22.3
_cell_volume                     673.9(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.10556
_diffrn_orient_matrix_UB_12      -0.03880
_diffrn_orient_matrix_UB_13      -0.08316
_diffrn_orient_matrix_UB_21      0.01344
_diffrn_orient_matrix_UB_22      0.09000
_diffrn_orient_matrix_UB_23      -0.05634
_diffrn_orient_matrix_UB_31      0.03383
_diffrn_orient_matrix_UB_32      -0.03797
_diffrn_orient_matrix_UB_33      -0.09897
_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  1.13
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2777
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         4.65
_diffrn_standards_decay_%        -0.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             280.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.068
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          2222
_reflns_number_total             2616
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            b002396p.txt
_cod_data_source_block           Kentax_Sakamoto_py-Fu1002_
_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) +
0.00000|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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        673.8(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C16 H14 N2 O2 '
_cod_database_code               7115112