Loss of Chirality through Facile Lewis Base Mediated Aza-enolate Formation in Na and K (S)-N-(α-Methylbenzyl)methallylamides
Flynn, Matthew T.; Stott, Rachel; Blair, Victoria L.; Andrews, Philip C.; Organometallics 35 (2016) 2707–; doi:10.1021/acs.organomet.6b00445

data_4088789
_publ_section_title
;
 Loss of Chirality through Facile Lewis Base Mediated Aza-enolate
 Formation in Na and K (S)-N-(\a-Methylbenzyl)methallylamides
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2707
_journal_paper_doi               10.1021/acs.organomet.6b00445
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C72 H90 Li12 N6'
_chemical_formula_sum            'C72 H90 Li12 N6'
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.7286(5)
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_cell_length_c                   8.9644(2)
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_cell_measurement_theta_min      3.4328
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    XSeed
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      123(2)
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18469
_diffrn_reflns_theta_full        66.40
_diffrn_reflns_theta_max         66.40
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9402
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CrysAlisPro, Agilent Technologies ,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+1.9549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3909
_reflns_number_total             4001
_reflns_threshold_expression     >2sigma(I)
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_cod_original_cell_volume        5139.06(18)
_cod_original_sg_symbol_H-M      r3
_cod_database_code               4088789