Clean, efficient syntheses of cyclotriveratrylene (CTV) and tris-(O-allyl)CTV in an ionic liquid
Scott, Janet L.; MacFarlane, Douglas R.; Raston, Colin L.; Teoh, Ching Mei; Green Chemistry 2 (2000) 123–; doi:10.1039/b000825g

data_7203969
_publ_section_title
;
 Clean, efficient syntheses of cyclotriveratrylene (CTV) and
 tris-(O-allyl)CTV in an ionic liquid
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              123
_journal_paper_doi               10.1039/b000825g
_journal_volume                  2
_journal_year                    2000
_chemical_formula_moiety         'C33 H36 O6'
_chemical_formula_sum            'C33 H36 O6'
_chemical_formula_weight         528.62
_chemical_name_common            tris-(O-allyl)CTV
_chemical_name_systematic
; 
2,7,12,-trimethoxy-3,8,13-tri(prop-1-enoxy)-10,15-dihydro-5H-tribenzo
[a,d,g]cyclononene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.510(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4429(5)
_cell_length_b                   8.0609(3)
_cell_length_c                   24.3908(7)
_cell_measurement_temperature    123(2)
_cell_volume                     2800.62(16)
_computing_molecular_graphics    'ORTEP-3 for Windows v 1.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Enraf-nonius Kappa CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21634
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9749
_exptl_crystal_colour            'clear, colourless'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0689
_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^)+(0.0815P)^2^+2.8101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                3817
_reflns_number_total             6441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000825g.txt
_cod_data_source_block           b000825G
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7203969