Synthesis and structural investigation of 2-aminomethyl-3-(4-methoxy-phenyl)-propionic acid containing peptide analogue of amyloidogenic AS(6-7) sequence: Inhibition of fibril formation
Paikar, Arpita; Debnath, Mintu; Podder, Debasish; Sasmal, Supriya; Haldar, Debasish; Org. Biomol. Chem.  (2017) –; doi:10.1039/C7OB00797C

data_7155581
_publ_section_title
;
 Synthesis and structural investigation of
 2-aminomethyl-3-(4-methoxy-phenyl)-propionic acid containing peptide
 analogue of amyloidogenic AS(6-7) sequence: Inhibition of fibril
 formation
;
_journal_name_full               'Org. Biomol. Chem.'
_journal_paper_doi               10.1039/C7OB00797C
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H36 N2 O6'
_chemical_formula_sum            'C23 H36 N2 O6'
_chemical_formula_weight         436.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.585(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8735(10)
_cell_length_b                   9.5367(4)
_cell_length_c                   27.4383(17)
_cell_measurement_reflns_used    4421
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.9870
_cell_measurement_theta_min      2.0930
_cell_volume                     4779.5(5)
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.767697
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8577
_diffrn_reflns_theta_full        25.015557
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2133
_exptl_crystal_description       needle
_exptl_crystal_F_000             1889.0224
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.343778
_refine_diff_density_min         -0.309707
_refine_diff_density_rms         0.082756
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.0(10)
_refine_ls_d_res_high            0.840376
_refine_ls_d_res_low             9.394266
_refine_ls_goodness_of_fit_ref   1.166788
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    110
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166788
_refine_ls_R_factor_all          0.050435
_refine_ls_R_factor_gt           0.046071
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.159827
_reflns_Friedel_coverage         0.504
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                6005
_reflns_number_total             6507
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7ob00797c2.cif
_cod_data_source_block           AALEUOMe
_cod_database_code               7155581