Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate
Katzsch, Felix; Gruber, Tobias; Weber, Edwin; IUCrData 1 (2016) x160629–; doi:10.1107/S2414314616006295

data_1543168
_publ_section_title
;
 Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate
;
_journal_coeditor_code           ZP4005
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160629
_journal_paper_doi               10.1107/S2414314616006295
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H12 O6'
_chemical_formula_moiety         'C18 H12 O6'
_chemical_formula_sum            'C18 H12 O6'
_chemical_formula_weight         324.28
_chemical_name_systematic
;
Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.9030(10)
_cell_angle_beta                 79.5520(10)
_cell_angle_gamma                68.6550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5765(2)
_cell_length_b                   9.8469(2)
_cell_length_c                   10.2677(2)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.91
_cell_measurement_theta_min      2.77
_cell_volume                     786.65(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16379
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.2206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2558
_reflns_number_total             2769
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zp4005sup1.cif
_cod_data_source_block           I
_cod_database_code               1543168
_cod_database_fobs_code          1543168