Evidence for spontaneous, reversible paracyclophane formation. Aprotic solution structure of the boron neutron capture therapy drug, L-p-boronophenylalanine
Shull, Brian K.; Spielvogel, David E.; Gopalaswamy, Ramesh; Sankar, Sabapathy; Boyle, Paul D.; Head, Gerald; Devito, Kevin; Journal of the Chemical Society, Perkin Transactions 2  (2000) 557–; doi:10.1039/a906038c

data_7203877
_publ_section_title
;
 Evidence for spontaneous, reversible paracyclophane formation. Aprotic
 solution structure of the boron neutron capture therapy drug,
 L-p-boronophenylalanine
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              557
_journal_paper_doi               10.1039/a906038c
_journal_year                    2000
_chemical_formula_moiety         'C9 H12 B N O4 '
_chemical_formula_sum            'C9 H12 B N O4'
_chemical_formula_weight         209.01
_chemical_name_systematic
;
L-p-boronophenylalanine
;
_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_primary     direct
_atom_sites_solution_secondary   geom
_cell_angle_alpha                90.0
_cell_angle_beta                 102.379(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.3472(3)
_cell_length_b                   7.3229(6)
_cell_length_c                   12.1705(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      17.00
_cell_volume                     465.48(5)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .008
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2874
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       prism
_exptl_crystal_F_000             220.16
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .19
_refine_diff_density_max         .28
_refine_diff_density_min         -.17
_refine_ls_abs_structure_details
;
The small magnitude of the anomalous dispersion terms precluded a
successful refinement of the either the Rodgers or Flack parameters
despite the fact that full set of Bijvoet pairs were collected.
;
_refine_ls_extinction_coef       0.12(5)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2602
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          2602
_reflns_number_total             2677
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            a906038c.txt
_cod_data_source_block           BPA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C9 H12 B N O4 '
_cod_database_code               7203877