3-(4-Bromophenyl)-2-methylacrylic acid
Niaz Muhammad; Zia-ur-Rehman; Saqib Ali; Auke Meetsma; Acta Crystallographica Section E 63 (2007) o2174–o2175; doi:10.1107/S1600536807014468

data_2213303
_publ_section_title
;
 3-(4-Bromophenyl)-2-methylacrylic acid
;
_journal_coeditor_code           FJ2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2174
_journal_page_last               o2175
_journal_paper_doi               10.1107/S1600536807014468
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H9 Br O2'
_chemical_formula_moiety         'C10 H9 Br O2'
_chemical_formula_sum            'C10 H9 Br O2'
_chemical_formula_weight         241.08
_chemical_name_systematic
;
3-(4-Bromophenyl)-2-methylacrylic acid
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_cell_angle_alpha                114.431(2)
_cell_angle_beta                 107.444(2)
_cell_angle_gamma                92.065(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3202(11)
_cell_length_b                   8.1460(13)
_cell_length_c                   9.0526(14)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.79
_cell_volume                     460.85(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
PLUTO (Meetsma, 2007) and PLATON (Spek, 2003)
;
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3745
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2006) and SADABS (Sheldrick, 2006)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.420
_exptl_absorpt_correction_T_max  0.5386
_exptl_absorpt_correction_T_min  0.2430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1932
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2007.cif
_cod_data_source_block           I
_cod_database_code               2213303
_cod_database_fobs_code          2213303