3-(5-Bromo-2-hydroxybenzylammonio)propanoate
Yin, Xiu-Ju; Cai, Jin-Hua; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) o5409–o5410; doi:10.1107/S1600536806045636

data_2211289
_publ_section_title
;
 3-(5-Bromo-2-hydroxybenzylammonio)propanoate
;
_journal_coeditor_code           BI2086
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5409
_journal_page_last               o5410
_journal_paper_doi               10.1107/S1600536806045636
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H12 Br N O3'
_chemical_formula_moiety         'C10 H12 Br N O3'
_chemical_formula_sum            'C10 H12 Br N O3'
_chemical_formula_weight         274.12
_chemical_name_common            N-(4-bromo-2-hydroxybenzyl)alanine
_chemical_name_systematic
;
3-(5-Bromo-2-hydroxybenzylammonio)propanoate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.971(4)
_cell_length_b                   14.280(4)
_cell_length_c                   5.553(2)
_cell_measurement_reflns_used    747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.9
_cell_volume                     1107.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.042
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5103
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         2.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.697
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 825 Friedel pairs'
_refine_ls_abs_structure_Flack   0.040(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.035
_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^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1687
_reflns_number_total             2177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2086.cif
_cod_data_source_block           I
_cod_original_cell_volume        1107.9(8)
_cod_database_code               2211289
_cod_database_fobs_code          2211289