Stereocontrolled Synthesis of β-Lactams within [2]Rotaxanes: Showcasing the Chemical Consequences of the Mechanical Bond.
Martinez-Cuezva, Alberto; Lopez-Leonardo, Carmen; Bautista, Delia; Alajarin, Mateo; Berna, Jose; Journal of the American Chemical Society 138 (2016) 8726–8729; doi:10.1021/jacs.6b05581

data_4130647
_publ_section_title
;
 Stereocontrolled Synthesis of \b-Lactams within [2]Rotaxanes: Showcasing
 the Chemical Consequences of the Mechanical Bond.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8726
_journal_page_last               8729
_journal_paper_doi               10.1021/jacs.6b05581
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C64 H58 N6 O6'
_chemical_formula_weight         1007.16
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 99.749(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6258(11)
_cell_length_b                   23.1782(18)
_cell_length_c                   20.3231(16)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1
_cell_measurement_theta_min      2.91
_cell_volume                     5861.5(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2011)'
_computing_data_collection       'APEX2 2014.1-1 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2011)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w-scans and phi scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         74.575
_diffrn_reflns_theta_min         2.916
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     733
_refine_ls_number_reflns         11974
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_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+2.4938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                10542
_reflns_number_total             11974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05581_si_002.cif
_cod_data_source_block           amcii060_platon_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4130647
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              42453
_shelx_hkl_checksum              27740
_shelx_fab_checksum              42472