2-Ethyl 3,4-dimethyl 4'-bromobiphenyl-2,3,4-tricarboxylate
S. Thenmozhi; A. Subbiah Pandi; D. Velmurugan; C. Prakash; K. Ravikumar; Acta Crystallographica Section E 63 (2007) o3763–o3763; doi:10.1107/S1600536807039141

data_2215016
_publ_section_title
;
 2-Ethyl 3,4-dimethyl 4'-bromobiphenyl-2,3,4-tricarboxylate
;
_journal_coeditor_code           BT2466
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3763
_journal_page_last               o3763
_journal_paper_doi               10.1107/S1600536807039141
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H17 Br O6'
_chemical_formula_moiety         'C19 H17 Br O6'
_chemical_formula_sum            'C19 H17 Br O6'
_chemical_formula_weight         421.24
_chemical_name_common            Biphenyl
_chemical_name_systematic
;
2-Ethyl 3,4-dimethyl 4'-bromobiphenyl-2,3,4-tricarboxylate
;
_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                75.073(10)
_cell_angle_beta                 89.510(10)
_cell_angle_gamma                85.010(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0122(5)
_cell_length_b                   8.9766(6)
_cell_length_c                   15.3539(10)
_cell_measurement_reflns_used    2120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.36
_cell_volume                     930.21(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0581P)^2^+0.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3380
_reflns_number_total             4228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2466.cif
_cod_data_source_block           I
_cod_original_cell_volume        930.21(11)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2215016
_cod_database_fobs_code          2215016