Hydrogen-bond-assisted topochemical synthesis of a multivalent zwitterionic tetramer via concomitant cross- and homo [2+2] photocycloadditions. Theoretical antiviral activity against SARS-CoV-2
Escalona, Ana; Heinemann, Frank W.; Briceño, Alexander; Alvarado, Ysaias J.; Paz, José Luis; Lossada, Carla; González-Paz, Lenin; Toro, Robert; Henao, José Antonio; New Journal of Chemistry 47 (2023) 19925–19932; doi:10.1039/D3NJ04041K

data_7062903
_publ_section_title
;
 Hydrogen-bond-assisted topochemical synthesis of a multivalent
 zwitterionic tetramer via concomitant cross- and homo [2+2]
 photocycloadditions. Theoretical antiviral activity against SARS-CoV-2
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19925
_journal_page_last               19932
_journal_paper_doi               10.1039/D3NJ04041K
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C7 H3 O6, C8 H8 N O2, 2(H2 O)'
_chemical_formula_sum            'C15 H15 N O10'
_chemical_formula_weight         369.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2023-04-17 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                71.336(2)
_cell_angle_beta                 78.812(2)
_cell_angle_gamma                77.041(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4691(2)
_cell_length_b                   10.2107(2)
_cell_length_c                   11.3913(2)
_cell_measurement_reflns_used    5266
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      4.63
_cell_volume                     795.04(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
;
SHELXL 2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT 2014/5 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
XtaLAB AFC11 (RCD3): quarter-chi single
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7565
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0584P)^2^+0.1325P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2891
_reflns_number_total             3118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3nj04041k2.cif
_cod_data_source_block           20229003
_cod_database_code               7062903
_shelx_res_checksum              48752