β^2^-Amino Acids in the Design of Conformationally Homogeneous cyclo-Peptide Scaffolds
Anna S. Norgren; Frank Büttner; Samran Prabpai; Palangpon Kongsaeree; Per I. Arvidsson; Journal of Organic Chemistry 71 (2006) 6814–6821; doi:10.1021/jo060854n

data_4021925
_publ_contact_author_address
;Department of Chemistry, Faculty of Science, Mahidol University, 
Rama 6 Road, Bangkok 10400, THAILAND
;
_publ_contact_author_email       scpks@mahidol.ac.th
_publ_contact_author_fax         +662-2354-7151
_publ_contact_author_name        'Palangpon Kongsaeree'
_publ_contact_author_phone       '+66-2201-5190 '
_publ_section_title
;
 \b^2^-Amino Acids in the Design of Conformationally Homogeneous
 cyclo-Peptide Scaffolds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6814
_journal_page_last               6821
_journal_paper_doi               10.1021/jo060854n
_journal_volume                  71
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C35 H47 N5 O6'
_chemical_formula_sum            'C35 H47 N5 O6'
_chemical_formula_weight         633.790
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6992(13)
_cell_length_b                   29.454(2)
_cell_length_c                   6.1556(2)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      1.018
_cell_volume                     3571.6(4)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.11613
_diffrn_orient_matrix_UB_12      -0.11360
_diffrn_orient_matrix_UB_13      -0.00013
_diffrn_orient_matrix_UB_21      0.00015
_diffrn_orient_matrix_UB_22      0.00022
_diffrn_orient_matrix_UB_23      -0.05076
_diffrn_orient_matrix_UB_31      0.02374
_diffrn_orient_matrix_UB_32      0.02427
_diffrn_orient_matrix_UB_33      0.00017
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3564
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1922P)^2^+9.2981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3076
_refine_ls_wR_factor_ref         0.3416
_reflns_number_gt                2621
_reflns_number_total             3531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo060854nsi20060524_103346.cif
_cod_database_code               4021925