Umpolung Synthesis of 1,3-Amino Alcohols: Stereoselective Addition of 2-Azaallyl Anions to Epoxides.
Daniel, Paige E.; Weber, Alexandria E.; Malcolmson, Steven J.; Organic letters 19 (2017) 3490–3493; doi:10.1021/acs.orglett.7b01471

data_1546425
_publ_section_title
;
 Umpolung Synthesis of 1,3-Amino Alcohols: Stereoselective Addition of
 2-Azaallyl Anions to Epoxides.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3490
_journal_page_last               3493
_journal_paper_doi               10.1021/acs.orglett.7b01471
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C29 H25 N3 O'
_chemical_formula_sum            'C29 H25 N3 O'
_chemical_formula_weight         431.52
_chemical_name_common            AEW-III-124-recryst
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   mixed
_cell_angle_alpha                112.885(3)
_cell_angle_beta                 105.439(3)
_cell_angle_gamma                102.793(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6907(11)
_cell_length_b                   11.1788(11)
_cell_length_c                   11.7080(12)
_cell_measurement_reflns_used    666
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      36.2760
_cell_measurement_theta_min      2.0427
_cell_volume                     1156.4(2)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0360
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64073
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         11272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0674P)^2^+0.2318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                8571
_reflns_number_total             11272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b01471_si_001.cif
_cod_data_source_block           rds583
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1546424--1546425.cif.
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_cod_database_code               1546425
_shelx_res_checksum              8279
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