Methyl 3,5-dibromo-4-methylbenzoate
Saeed, Aamer; Rafique, Hummera; Simpson, Jim; Ashraf, Zaman; Acta Crystallographica Section E 66 (2010) o982–o983; doi:10.1107/S1600536810011062

data_2225622
_publ_section_title
;
 Methyl 3,5-dibromo-4-methylbenzoate
;
_journal_coeditor_code           JJ2027
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o982
_journal_page_last               o983
_journal_paper_doi               10.1107/S1600536810011062
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H8 Br2 O2'
_chemical_formula_moiety         'C9 H8 Br2 O2'
_chemical_formula_sum            'C9 H8 Br2 O2'
_chemical_formula_weight         307.97
_chemical_name_systematic
;
Methyl 3,5-dibromo-4-methylbenzoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9716(2)
_cell_length_b                   14.2359(7)
_cell_length_c                   17.2893(8)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.76
_cell_volume                     977.52(8)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and TITAN2000 (Hunter & Simpson,
1999)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17658
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.090
_refine_ls_abs_structure_details 'Flack (1983), 1659 Friedel pairs'
_refine_ls_abs_structure_Flack   0.039(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0328
_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^)+0.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2922
_reflns_number_total             3471
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2027.cif
_cod_data_source_block           I
_cod_database_code               2225622
_cod_database_fobs_code          2225622