Conformationally rigid aromatic amino acids as potential building blocks for abiotic foldamers.
Ramesh, Veera V. E.; Roy, Arup; Vijayadas, Kuruppanthara N.; Kendhale, Amol M.; Prabhakaran, Panchami; Gonnade, Rajesh; Puranik, Vedavati G.; Sanjayan, Gangadhar J.; Organic & biomolecular chemistry 9 (2011) 367–369; doi:10.1039/C0OB00593B

data_7151659
_publ_section_title
;
 Conformationally rigid aromatic amino acids as potential building
 blocks for abiotic foldamers.
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              367
_journal_page_last               369
_journal_paper_doi               10.1039/C0OB00593B
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C21 H14 N2 O7'
_chemical_formula_sum            'C21 H14 N2 O7'
_chemical_formula_weight         406.34
_chemical_melting_point          239.0
_chemical_name_common            Phthalimide
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8387(17)
_cell_length_b                   16.585(2)
_cell_length_c                   19.535(3)
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.615
_cell_measurement_theta_min      2.356
_cell_volume                     3835.6(9)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL and PLATON'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23533
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0918P)^2^+0.8521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                2131
_reflns_number_total             2916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00593B.TXT
_cod_data_source_block           C21H14N2O7compound2
_cod_original_cell_volume        3835.6(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7151659