Methyl 2-amino-5-bromobenzoate
Khan, Islam Ullah; Khan, Muneeb Hayat; Akkurt, Mehmet; Acta Crystallographica Section E 67 (2011) o1887–; doi:10.1107/S1600536811025165

data_2231117
_publ_section_title
;
 Methyl 2-amino-5-bromobenzoate
;
_journal_coeditor_code           HB5930
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1887
_journal_paper_doi               10.1107/S1600536811025165
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H8 Br N O2'
_chemical_formula_moiety         'C8 H8 Br N O2'
_chemical_formula_sum            'C8 H8 Br N O2'
_chemical_formula_weight         230.05
_chemical_name_systematic
;
Methyl 2-amino-5-bromobenzoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.238(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9852(2)
_cell_length_b                   9.1078(5)
_cell_length_c                   12.1409(7)
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.80
_cell_volume                     438.83(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3878
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983), 655 Freidel pairs'
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                1570
_reflns_number_total             1822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5930.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231117
_cod_database_fobs_code          2231117