Effect of Aromatic-Aromatic Interactions on the Conformational Stabilities of Macrocycle and Preorganized Structure during Macrocyclization
Kosuke Katagiri; Taichi Tohaya; Hyuma Masu; Masahide Tominaga; Isao Azumaya; Journal of Organic Chemistry 74 (2009) 2804–2810; doi:10.1021/jo802801n

data_4024435
_publ_contact_author_address     '1314-1 Shido, Sanuki, Kagawa 769-2193, Japan'
_publ_contact_author_email       azumayai@kph.bunri-u.ac.jp
_publ_contact_author_name        'Isao Azumaya'
_publ_contact_author_phone       '+81 87 894 5111'
_publ_section_title
;
Effect of Aromatic-Aromatic Interactions on the Conformational
Stabilities of Macrocycle and Preorganized Structure during Macrocyclization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2804
_journal_page_last               2810
_journal_paper_doi               10.1021/jo802801n
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C48 H40 N2 O2'
_chemical_formula_weight         676.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.102(2)
_cell_angle_beta                 93.505(3)
_cell_angle_gamma                91.272(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3910(19)
_cell_length_b                   19.155(4)
_cell_length_c                   19.178(4)
_cell_measurement_reflns_used    2691
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.17
_cell_volume                     3638.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                7909
_reflns_number_total             13718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802801n_si_002.cif
_cod_data_source_block           dianilide2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024435