2-Bromoacetoxybenzoic Acid, a Brominated Aspirin Analog
Loll, P. J.; Garavito, R. M.; Carrell, C. J.; Carrell, H. L.; Acta Crystallographica Section C 52 (1996) 375–377; doi:10.1107/S0108270195010390

data_2004535
_publ_section_title
;
 2-Bromoacetoxybenzoic Acid, a Brominated Aspirin Analog
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              375
_journal_page_last               377
_journal_paper_doi               10.1107/S0108270195010390
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C9 H7 Br O4'
_chemical_formula_weight         259.06
_chemical_melting_point          409.5
_chemical_name_common            'bromacetyl salicylic acid'
_chemical_name_systematic
;
 2-bromoacetoxy-benzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.438(6)
_cell_length_b                   4.726(3)
_cell_length_c                   16.703(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      5.8
_cell_volume                     980.9(9)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics
;
FRODO (Jones, 1982), ORTEPII (Johnson, 1976) and
PLUTO (Motherwell & Clegg, 1978)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'CCP4 Suite (Collaborative Computational Project, Number 4, 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius Fast area detector'
_diffrn_measurement_method       'rotation method, on-line box integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8147
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    4.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_obs          0.0413
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0726P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_obs         0.1047
_reflns_number_observed          963
_reflns_number_total             1404
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pt1028.cif
_cod_data_source_block           pt1028
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004535