Syntheses of derivatives of L-daunosamine and its C-3 epimer employing as the key step the asymmetric conjugate addition of a homochiral lithium amide to tert-butyl (E,E )-hexa-2,4-dienoate
Davies, Stephen G.; Smyth, G. Darren; Chippindale, Ann M.; Journal of the Chemical Society, Perkin Transactions 1  (1999) 3089–; doi:10.1039/a907017f

data_7213165
_publ_section_title
;
 Syntheses of derivatives of L-daunosamine and its C-3 epimer employing as
 the key step the asymmetric conjugate addition of a homochiral lithium
 amide to tert-butyl (E,E&#x200A;)-hexa-2,4-dienoate
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3089
_journal_paper_doi               10.1039/a907017f
_journal_year                    1999
_chemical_compound_source
;

see paper

;
_chemical_formula_moiety         ' C21 H24 I1 N1 O2 '
_chemical_formula_sum            'C21 H24 I N O2'
_chemical_formula_weight         449.331
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_audit_creation_date             99-09-01
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 92.439(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.639(4)
_cell_length_b                   6.617(4)
_cell_length_c                   13.030(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     1002.6(9)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;

RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)

;
_computing_molecular_graphics
;

CAMERON

;
_computing_publication_material
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_computing_structure_refinement
;

CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)

;
_diffrn_ambient_temperature      298
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5214
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.9(30)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0983
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2756
_refine_ls_R_factor_obs          0.0266
_refine_ls_shift/esd_max         0.014182
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0293
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          2756
_reflns_number_total             3515
_cod_data_source_file            907017fsup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1002.66
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C21 H24 I1 N1 O2 '
_cod_database_code               7213165