Improved δ-valerolactam templates for the assembly of Aβ-miniamyloids by boronic ester formation.
Wuttke, André; Fischer, Sebastian Nils; Nebel, Annika; Marsch, Michael; Geyer, Armin; Organic & biomolecular chemistry 14 (2016) 5032–5048; doi:10.1039/c6ob00565a

data_7155082
_publ_section_title
;
 Improved \d-valerolactam templates for the assembly of A\b-miniamyloids
 by boronic ester formation.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5032
_journal_page_last               5048
_journal_paper_doi               10.1039/c6ob00565a
_journal_volume                  14
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C9 H12 N4 O7 S'
_chemical_formula_weight         320.29
_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'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2014-05-21 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
_cell_length_a                   23.8066(9)
_cell_length_b                   5.4476(2)
_cell_length_c                   10.6667(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1301.85(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.125
_diffrn_reflns_theta_max         27.917
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_exptl_absorpt_coefficient_mu    0.292
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1318 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.5843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3014
_reflns_number_total             3096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob00565a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7155081--7155085.cif.'
_cod_database_code               7155082
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
_shelx_res_checksum              13059