1,3,5-Tris(4-formylphenoxymethyl)-2,4,6-trimethylbenzene ethyl acetate solvate
David J. Bray; Leonard F. Lindoy; John C. McMurtrie; Acta Crystallographica Section E 60 (2004) o6–o8; doi:10.1107/S160053680302703X

data_2203102
_publ_section_title
;
 1,3,5-Tris(4-formylphenoxymethyl)-2,4,6-trimethylbenzene ethyl acetate
 solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o6
_journal_page_last               o8
_journal_paper_doi               10.1107/S160053680302703X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C33 H30 O6 , C4 H8 O2'
_chemical_formula_moiety         'C33 H30 O6 , C4 H8 O2'
_chemical_formula_sum            'C37 H38 O8'
_chemical_formula_weight         610.67
_chemical_melting_point          475
_chemical_name_systematic
;
2,4,6-Trimethyl-1,3,5-tris(4-formylphenoxymethyl)benzene
ethyl acetate solvate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.862(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.242(2)
_cell_length_b                   27.044(7)
_cell_length_c                   12.722(3)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.199
_cell_measurement_theta_min      2.330
_cell_volume                     3175.8(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and WinGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer (CCDC, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       multi-faceted
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7627
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0780
_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
'calc w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^+1.0037P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                5510
_reflns_number_total             7627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6196.cif
_cod_data_source_block           I
_cod_original_cell_volume        3176.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203102
_cod_database_fobs_code          2203102