Triamide macrocyclic chloride receptors via a one-pot tandem reduction-condensation-cyclization reaction
Behera, Harekrushna; V, Ramkumar; Madhavan, Nandita; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB00642J

data_7155597
_publ_section_title
;
 Triamide macrocyclic chloride receptors via a one-pot tandem
 reduction-condensation-cyclization reaction
;
_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB00642J
_journal_year                    2017
_chemical_formula_sum            'C21.5 H20 N6 O3.5'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-15 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                66.9784(10)
_cell_angle_beta                 77.9463(10)
_cell_angle_gamma                76.9647(10)
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_cell_length_c                   14.8531(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
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_cell_volume                     2003.74(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
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_diffrn_reflns_limit_h_min       -14
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_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+1.0190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5359
_reflns_number_total             7027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob00642j2.cif
_cod_data_source_block           223
_cod_depositor_comments
;

2017-10-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C43 H40 N12 O7'
_cod_original_formula_weight         836.87
_cod_original_formula_units_Z            2
_cod_database_code               7155597
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_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              52624