1,3,5-Tris(bromomethyl)-2,4,6-tris(2-methoxycarbonyl-2-methylpropyl)benzene
Pierre Baillargeon; Yves Dory; Andreas Decken; Acta Crystallographica Section E 63 (2007) o4905–o4905; doi:10.1107/S1600536807060072

data_2216246
_publ_section_title
;
 1,3,5-Tris(bromomethyl)-2,4,6-tris(2-methoxycarbonyl-2-methylpropyl)benzene
;
_journal_coeditor_code           BG2134
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4905
_journal_page_last               o4905
_journal_paper_doi               10.1107/S1600536807060072
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H39 Br3 O6'
_chemical_formula_moiety         'C27 H39 Br3 O6'
_chemical_formula_sum            'C27 H39 Br3 O6'
_chemical_formula_weight         699.31
_chemical_name_systematic
;
1,3,5-Tris(bromomethyl)-2,4,6-tris(2-methoxycarbonyl-2-methylpropyl)benzene
;
_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           SHELXL97
_cell_angle_alpha                83.279(2)
_cell_angle_beta                 70.934(2)
_cell_angle_gamma                89.364(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8160(9)
_cell_length_b                   10.9110(9)
_cell_length_c                   14.4422(13)
_cell_measurement_reflns_used    5471
_cell_measurement_temperature    213.0(10)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.26
_cell_volume                     1451.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART1000/P4'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10173
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.207
_exptl_absorpt_correction_T_max  0.3133
_exptl_absorpt_correction_T_min  0.2121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0379P)^2^+0.5054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                5523
_reflns_number_total             6311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2134.cif
_cod_data_source_block           I
_cod_database_code               2216246
_cod_database_fobs_code          2216246