Naphthalene- and Anthracene-Based Aromatic Foldamers with Iminodicarbonyl Linkers: Their Stabilities and Application to a Chiral Photochromic System Using Retro [4 + 4] Cycloaddition
Hyuma Masu; Ikuko Mizutani; Takako Kato; Isao Azumaya; Kentaro Yamaguchi; Keiki Kishikawa; Shigeo Kohmoto; Journal of Organic Chemistry 71 (2006) 8037–8044; doi:10.1021/jo0611317

data_4022006
_publ_contact_author_address
;Department of Applied Chemistry and Biotechnology, 
Faculty of Engineering, Chiba University 1-33, Yayoi-cho, 
Inage-ku, Chiba 263-8522, Japan
;
_publ_contact_author_email       kohmoto@faculty.chiba-u.jp
_publ_contact_author_fax         +81-43-290-3422
_publ_contact_author_name        'Shigeo Kohmoto'
_publ_contact_author_phone       +81-43-290-3420
_publ_section_title
;
 Naphthalene- and Anthracene-Based Aromatic Foldamers with
 Iminodicarbonyl Linkers: Their Stabilities and Application to a Chiral
 Photochromic System Using Retro [4 + 4] Cycloaddition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8037
_journal_page_last               8044
_journal_paper_doi               10.1021/jo0611317
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C54 H42 N2 O4'
_chemical_formula_weight         782.90
_chemical_name_systematic
;
 ?
;
_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                103.9160(10)
_cell_angle_beta                 97.8330(10)
_cell_angle_gamma                110.0190(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0414(7)
_cell_length_b                   9.4957(7)
_cell_length_c                   13.2099(10)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.40
_cell_volume                     1004.17(13)
_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      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker ApexII 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10605
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS SHeldrick 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                3057
_reflns_number_total             4057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0611317si20060602_071659.cif
_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_database_code               4022006