Synthesis and evaluation of 2-(2-fluoro-4-hydroxymethyl-5-methoxy-phenoxy)acetic acid as a linker in solid-phase synthesis monitored by gel-phase (19)F NMR spectroscopy.
Wallner, Fredrik K.; Spjut, Sara; Boström, Dan; Elofsson, Mikael; Organic & biomolecular chemistry 5 (2007) 2464–2471; doi:10.1039/b704472k

data_7151121
_publ_section_title
;
 Synthesis and evaluation of
 2-(2-fluoro-4-hydroxymethyl-5-methoxy-phenoxy)acetic acid as a linker
 in solid-phase synthesis monitored by gel-phase (19)F NMR
 spectroscopy.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2464
_journal_page_last               2471
_journal_paper_doi               10.1039/b704472k
_journal_volume                  5
_journal_year                    2007
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C12 H15 F O5 '
_chemical_formula_sum            'C12 H15 F O5'
_chemical_formula_weight         258.245
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                80.348(8)
_cell_angle_beta                 86.525(10)
_cell_angle_gamma                86.318(7)
_cell_formula_units_Z            4
_cell_length_a                   4.7854(6)
_cell_length_b                   11.316(2)
_cell_length_c                   22.705(3)
_cell_measurement_reflns_used    4077
_cell_measurement_temperature    100
_cell_volume                     1208.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.12285
_diffrn_orient_matrix_UB_12      -0.16440
_diffrn_orient_matrix_UB_13      -0.04292
_diffrn_orient_matrix_UB_21      -0.04316
_diffrn_orient_matrix_UB_22      -0.00546
_diffrn_orient_matrix_UB_23      -0.07853
_diffrn_orient_matrix_UB_31      0.03174
_diffrn_orient_matrix_UB_32      0.02950
_diffrn_orient_matrix_UB_33      -0.01109
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0089(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0407P)^2^+1.2430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                3114
_reflns_number_total             4249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704472k.txt
_cod_data_source_block           compound_11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1208.0(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H15 F O5 '
_cod_database_code               7151121