Alkyne-Linked 2,2-Disubstituted-indolin-3-one Oligomers as Extended β-Strand Mimetics
Pauline N. Wyrembak; Andrew D. Hamilton; Journal of the American Chemical Society 131 (2009) 4566–4567; doi:10.1021/ja809245t

data_4104118
_publ_contact_author
;
     Dr. Andew D. Hamilton
;
_publ_contact_author_address
;
     Department of Chemistry
     Yale University
     225 Prospect St
     PO Box 208107
     New Haven, CT 06520-8107
     USA
;
_publ_contact_author_email       andrew.hamilton@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_phone       '+203 432 5570'
_publ_section_title
;
 Alkyne-Linked 2,2-Disubstituted-indolin-3-one Oligomers as Extended
 \b-Strand Mimetics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4566
_journal_page_last               4567
_journal_paper_doi               10.1021/ja809245t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C35 H31 N3 O4 '
_chemical_formula_sum            'C35 H31 N3 O4'
_chemical_formula_weight         557.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.0412(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.3702(3)
_cell_length_b                   17.3857(3)
_cell_length_c                   10.7245(2)
_cell_measurement_reflns_used    10277
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.2
_cell_volume                     2933.43(9)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24293
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5983
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2779
_reflns_number_gt                2806
_reflns_number_total             5983
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja809245t_si_003.cif
_cod_data_source_block           '_pw03'
_cod_original_formula_sum        'C35 H31 N3 O4 '
_cod_database_code               4104118