N-Salicylideneanilines: Tautomers for Formation of Hydrogen-Bonded Capsules, Clefts, and Chains
Marc Sauer; Charles Yeung; Jonathan H. Chong; Brian O. Patrick; Mark J. MacLachlan; Journal of Organic Chemistry 71 (2006) 775–788; doi:10.1021/jo052277t

data_4021423
_publ_section_title
;
 N-Salicylideneanilines: Tautomers for Formation of
 Hydrogen-Bonded Capsules, Clefts, and Chains
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              775
_journal_page_last               788
_journal_paper_doi               10.1021/jo052277t
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C39 H38 Cl3 N4 O6'
_chemical_formula_weight         765.08
_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                84.358(5)
_cell_angle_beta                 85.019(5)
_cell_angle_gamma                89.982(5)
_cell_formula_units_Z            2
_cell_length_a                   9.055(5)
_cell_length_b                   12.712(5)
_cell_length_c                   16.439(5)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.2505
_cell_measurement_theta_min      2.3015
_cell_volume                     1875.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31159
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0602P)^2^+1.5285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                4679
_reflns_number_total             6598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052277tsi20051102_044148.cif
_cod_database_code               4021423