2-(3-Bromo-4-methoxyphenyl)acetic acid
Guzei, Ilia A.; Gunderson, Alan R.; Hill, Nicholas J.; Acta Crystallographica Section E 66 (2010) o1555–o1556; doi:10.1107/S1600536810020143

data_2226640
_publ_section_title
;
 2-(3-Bromo-4-methoxyphenyl)acetic acid
;
_journal_coeditor_code           RK2206
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1555
_journal_page_last               o1556
_journal_paper_doi               10.1107/S1600536810020143
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H9 Br O3'
_chemical_formula_moiety         'C9 H9 Br O3'
_chemical_formula_sum            'C9 H9 Br O3'
_chemical_formula_weight         245.06
_chemical_melting_point_gt       386.3
_chemical_melting_point_lt       387.2
_chemical_name_systematic
;
2-(3-Bromo-4-methoxyphenyl)acetic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5022(4)
_cell_length_b                   8.2690(2)
_cell_length_c                   9.0199(3)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.47
_cell_measurement_theta_min      3.54
_cell_volume                     930.67(5)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>publCIF</i> (Westrip, 2010) and modiCIFer (Guzei, 2007)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12598
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.47
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    5.814
_exptl_absorpt_correction_T_max  0.3984
_exptl_absorpt_correction_T_min  0.1768
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.1574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1708
_reflns_number_total             1725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2206.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226640
_cod_database_fobs_code          2226640