Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation
Awatani, Ayano; Suzuki, Masaaki; RSC Advances 10 (2020) 39033–39036; doi:10.1039/D0RA07677E

data_7241665
_publ_section_title
;
 Circular linkage of intramolecular multi-hydrogen bonding frameworks
 through nucleophilic substitutions of \b-dicarbonyls onto cyanuric
 chloride and subsequent tautomerisation
;
_journal_issue                   64
_journal_name_full               'RSC Advances'
_journal_page_first              39033
_journal_page_last               39036
_journal_paper_doi               10.1039/D0RA07677E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C27 H33 N3 O6, C H2 Cl2'
_chemical_formula_sum            'C28 H35 Cl2 N3 O6'
_chemical_formula_weight         580.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.166(14)
_cell_angle_beta                 87.132(18)
_cell_angle_gamma                65.188(16)
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_cell_length_b                   11.3037(2)
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_cell_measurement_temperature    93(2)
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_cell_volume                     1381.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17867
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        65.998
_diffrn_reflns_theta_max         65.998
_diffrn_reflns_theta_min         3.701
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
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_refine_diff_density_max         1.097
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_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0530
_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^)+(0.1133P)^2^+0.8157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4249
_reflns_number_total             4675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07677e2.cif
_cod_data_source_block           91218su
_cod_database_code               7241665
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              22297