Synthesis and structures of three benzoannelated macrobicyclic diamides
Smith, Gary L. N.; Taylor, Richard W.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622001449

data_2022543
_publ_section_title
;
 Synthesis and structures of three benzoannelated macrobicyclic diamides
;
_journal_coeditor_code           JX3069
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622001449
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C26 H32 N2 O8'
_chemical_formula_moiety         'C26 H32 N2 O8'
_chemical_formula_sum            'C26 H32 N2 O8'
_chemical_formula_weight         500.53
_chemical_name_common
9,10,20,21-Tetrahydro-5,14-(ethanooxyethanooxyethano)dibenzo[<i>e</i>,<i>q</i>]-[1,4,10,13,7,16]tetraoxadiazacyclooctadecine-6,13-dione
_chemical_name_systematic
8,11,21,24,29,32-Hexaoxa-1,18-diazatetracyclo[16.8.8.0^2,7^.0^12,17^]tetratriaconta-2,4,6,12(17),13,15-hexaene-19,26-dione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
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SMART (Bruker, 1998)
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_computing_data_reduction
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SAINT (Bruker, 1998)
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_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>,  2020)
;
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SHELXL2018 (Sheldrick, 2015b)
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_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+0.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                4299
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3069sup1.cif
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_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              90280
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_cod_database_fobs_code 2022543