Trimethyl 4,4',4''-(ethene-1,1,2-triyl)tribenzoate
Lesley, Melvin J. G.; Ozhan, Koray; Sung, Herman H.-Y.; Williams, Ian D.; IUCrData 5 (2020) x200417–; doi:10.1107/S2414314620004174

data_1557697
_publ_section_title
;
 Trimethyl 4,4',4''-(ethene-1,1,2-triyl)tribenzoate
;
_journal_coeditor_code           ZL4040
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200417
_journal_paper_doi               10.1107/S2414314620004174
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C26 H22 O6'
_chemical_formula_moiety         'C26 H22 O6'
_chemical_formula_sum            'C26 H22 O6'
_chemical_formula_weight         430.43
_chemical_name_common            1,1',2-tris(methylcarboxyphenyl)ethene
_chemical_name_systematic
;
Trimethyl 4,4',4''-(ethene-1,1,2-triyl)tribenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.8300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1631(6)
_cell_length_b                   19.253(2)
_cell_length_c                   18.0743(19)
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.232
_cell_measurement_theta_min      2.269
_cell_volume                     2129.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
SMART (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19788
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.964292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0603P)^2^+1.2194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                4358
_reflns_number_total             5132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4040sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2129.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557697
_cod_database_fobs_code          1557697
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              33077
_shelx_res_checksum              63746