Syntheses of Dimeric Tetrahydroxanthones with Varied Linkages: Investigation of "Shapeshifting" Properties.
Qin, Tian; Iwata, Takayuki; Ransom, Tanya T.; Beutler, John A.; Porco, Jr, John A; Journal of the American Chemical Society 137 (2015) 15225–15233; doi:10.1021/jacs.5b09825

data_4124753
_publ_section_title
;
 Syntheses of Dimeric Tetrahydroxanthones with Varied Linkages:
 Investigation of &quot;Shapeshifting&quot; Properties.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15225
_journal_page_last               15233
_journal_paper_doi               10.1021/jacs.5b09825
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C15 H13 Cl O7'
_chemical_formula_weight         340.70
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.158(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.963(2)
_cell_length_b                   11.510(3)
_cell_length_c                   14.197(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1406.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22075
_diffrn_reflns_theta_full        66.26
_diffrn_reflns_theta_max         66.26
_diffrn_reflns_theta_min         5.03
_exptl_absorpt_coefficient_mu    2.765
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.9506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2360
_reflns_number_total             2458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b09825_si_002.cif
_cod_data_source_block           tian3b_0m
_cod_depositor_comments          'Adding full bibliography for 4124753.cif.'
_cod_original_cell_volume        1406.7(5)
_cod_database_code               4124753