Platform technology for dienone and phenol‒formaldehyde architectures
Giarrusso, Marilena A.; Higham, Luke T.; Kreher, Ulf P.; Mohan, Ram S.; Rosamilia, Anthony E.; Scott, Janet L.; Strauss, Christopher R.; Green Chemistry 10 (2008) 842–; doi:10.1039/b802755b

data_7202032
_publ_section_title
;
 Platform technology for dienone and phenol--formaldehyde architectures
;
_journal_issue                   8
_journal_name_full               'Green Chemistry'
_journal_page_first              842
_journal_paper_doi               10.1039/b802755b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '(C46 H44 O7)2 (C H Cl3)2'
_chemical_formula_sum            'C94 H90 Cl6 O14'
_chemical_formula_weight         1656.36
_chemical_name_systematic
;3,4:9,10:18,19:27,28-Tetrabenzo-5,8,20,23,26-pentaoxatricyclo[28.3.1.1(12,16)]-
pentatriaconta-1(34),3,9,12,14,16(35),18,27,30,32-decaene-34,35-diol
chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 92.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1150(3)
_cell_length_b                   22.3638(5)
_cell_length_c                   30.8380(8)
_cell_measurement_temperature    123(2)
_cell_volume                     8348.0(4)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1973
_diffrn_reflns_av_sigmaI/netI    0.3025
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            85438
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3472
_exptl_crystal_recrystallization_method 'slow evaporation from CHCl3 solution'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         19746
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2959
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.6859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                6972
_reflns_number_total             19746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802755b.txt
_cod_data_source_block           46_CHCl3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202032