Facile acetal dynamic combinatorial library.
Berkovich-Berger, Dvora; Gabriel Lemcoff, N; Chemical communications (Cambridge, England)  (2008) 1686–1688; doi:10.1039/b800384j

data_7103044
_publ_section_title
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 Facile acetal dynamic combinatorial library.
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_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1686
_journal_page_last               1688
_journal_paper_doi               10.1039/b800384j
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C26 H34 N2 O12'
_chemical_formula_sum            'C26 H34 N2 O12'
_chemical_formula_weight         566.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.475(7)
_cell_angle_beta                 103.007(7)
_cell_angle_gamma                93.823(8)
_cell_formula_units_Z            1
_cell_length_a                   7.166(3)
_cell_length_b                   7.306(3)
_cell_length_c                   13.515(6)
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    293
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      0.00
_cell_volume                     687.7(5)
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  Smart1000
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4010
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      1.37
_exptl_crystal_density_meas_temp 0
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       0.3
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.35
_exptl_crystal_size_rad          0.35
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0
_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   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+0.4168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                2047
_reflns_number_total             2721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b800384j.txt
_cod_data_source_block           e:\dv2\work\sol1\dvora22m
_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 
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_cod_database_code               7103044