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_4021422
_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            'C32.7 H38.05 N5.35 O6'
_chemical_formula_weight         602.03
_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                106.189(9)
_cell_angle_beta                 102.618(9)
_cell_angle_gamma                93.606(8)
_cell_formula_units_Z            4
_cell_length_a                   12.825(4)
_cell_length_b                   13.091(4)
_cell_length_c                   20.892(5)
_cell_measurement_reflns_used    36508
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.2505
_cell_measurement_theta_min      2.3015
_cell_volume                     3258.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1977
_diffrn_reflns_av_sigmaI/netI    0.1952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36330
_diffrn_reflns_theta_full        21.33
_diffrn_reflns_theta_max         21.33
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1279
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.100(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         7091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.2421
_refine_ls_R_factor_gt           0.1353
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3417
_refine_ls_wR_factor_ref         0.3923
_reflns_number_gt                3253
_reflns_number_total             7091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052277tsi20051102_044106.cif
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1204.07
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C65.40 H76.10 N10.70 O12'
_cod_database_code               4021422