<i>N</i>-Acetyl-3,5-dibromo-<small>L</small>-tyrosine hemihydrate
Bovonsombat, Pakorn; Snyder, John; Caruso, Francesco; Rossi, Miriam; Acta Crystallographica Section E 68 (2012) o2601–o2602; doi:10.1107/S1600536812032928

data_2236061
_publ_section_title
;
 <i>N</i>-Acetyl-3,5-dibromo-<small>L</small>-tyrosine hemihydrate
;
_journal_coeditor_code           BG2470
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2601
_journal_page_last               o2602
_journal_paper_doi               10.1107/S1600536812032928
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H11 Br2 N O4, 0.5H2 O'
_chemical_formula_moiety         'C11 H11 Br2 N O4, 0.5(H2 O)'
_chemical_formula_sum            'C11 H12 Br2 N O4.5'
_chemical_formula_weight         390.02
_chemical_name_common            'N-Acetyl-3,5-dibromo-L-tyrosine hemihydrate'
_chemical_name_systematic
;
<i>N</i>-Acetyl-3,5-dibromo-<i>L</i>-tyrosine hemihydrate
;
_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                 105.9460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1095(3)
_cell_length_b                   22.5186(9)
_cell_length_c                   8.6486(4)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.45
_cell_volume                     1331.33(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18331
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    6.099
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.3344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.341
_refine_ls_abs_structure_details
;
Flack (1983), 3399 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)] '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                6449
_reflns_number_total             7067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2470.cif
_cod_data_source_block           I
_cod_original_cell_volume        1331.30(10)
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H12 Br2 N1 O4.5'
_cod_database_code               2236061
_cod_database_fobs_code          2236061