Stereospecific Cyclization Strategies for α,ε-Dihydroxy-β-amino Esters: Asymmetric Syntheses of Imino and Amino Sugars.
Davies, Stephen G.; Foster, Emma M.; Lee, James A.; Roberts, Paul M.; Thomson, James E.; The Journal of organic chemistry 79 (2014) 9686–9698; doi:10.1021/jo5018298

data_4029982
_publ_section_title
;
 Stereospecific Cyclization Strategies for \a,\e-Dihydroxy-\b-amino
 Esters: Asymmetric Syntheses of Imino and Amino Sugars.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9686
_journal_page_last               9698
_journal_paper_doi               10.1021/jo5018298
_journal_volume                  79
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 H14 Cl1 N1 O4'
_chemical_formula_sum            'C6 H14 Cl N O4'
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_space_group_IT_number           19
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_cell_angle_gamma                90
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_cell_length_b                   8.6135(3)
_cell_length_c                   15.1907(5)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    150
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_cell_measurement_theta_min      5
_cell_volume                     856.54(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
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_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_min       -11
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     None
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1679
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_refine_ls_shift/su_max          0.0007285
_refine_ls_shift/su_mean         0.0000493
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.32P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                1624
_reflns_number_total             1927
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      1.01
_oxford_refine_ls_r_factor_ref   0.0236
_oxford_refine_ls_scale          0.970(3)
_oxford_reflns_number_all        1679
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            jo5018298_si_002.cif
_cod_data_source_block           47.HCl
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029980--4029983.cif.
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_cod_original_formula_sum        'C6 H14 Cl1 N1 O4'
_cod_database_code               4029982