Chiral lithium diamides derived from linked N-isopropyl valinol or alaninol.
Su, Chicheung; Guang, Jie; Li, Weibin; Wu, Kuiwang; Hopson, Russell; Williard, Paul G.; Journal of the American Chemical Society 136 (2014) 11735–11747; doi:10.1021/ja505179y

data_4122409
_publ_section_title
;
 Chiral lithium diamides derived from linked N-isopropyl valinol or
 alaninol.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11735
_journal_page_last               11747
_journal_paper_doi               10.1021/ja505179y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C54 H116 Li4 N4 O6'
_chemical_formula_weight         945.26
_chemical_name_common            ccs11dec12
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                89.85(4)
_cell_angle_beta                 82.26(4)
_cell_angle_gamma                65.30(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9565(18)
_cell_length_b                   10.492(2)
_cell_length_c                   18.558(5)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.1885
_cell_measurement_theta_min      2.2306
_cell_volume                     1567.1(7)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_number            1366
_diffrn_reflns_theta_full        23.03
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.283
_refine_ls_abs_structure_details
'No quotients, so Flack parameter determined by classical intensity fit'
_refine_ls_abs_structure_Flack   -1.(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.0992
_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^)+(0.0700P)^2^+2.7435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                2581
_reflns_number_total             4082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505179y_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Adding full bibliography for 4122407--4122413.cif.

2020-09-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C27 H58 Li2 N2 O3'
_cod_original_formula_weight         472.63
_cod_original_formula_units_Z            2
_cod_database_code               4122409
_shelx_res_checksum              36101
_shelx_hkl_checksum              45856