Fully Orthogonally Protected 2-Deoxystreptamine from Kanamycin
M. Waqar Aslam; Guuske F. Busscher; David P. Weiner; René de Gelder; Floris P. J. T. Rutjes; Floris L. va Delft; Journal of Organic Chemistry 73 (2008) 5131–5134; doi:10.1021/jo8004414

data_4023504
_publ_contact_author
;
        F.L. van Delft
        Organic Chemistry              
        Institute for Molecules and Materials
        Radboud University Nijmegen
        Toernooiveld 1
        6525 ED  Nijmegen
        The Netherlands
;
_publ_contact_author_email       F.vanDelft@science.ru.nl
_publ_contact_author_fax         '031 024 3553393'
_publ_contact_author_phone       '031 024 3652102'
_publ_section_title
;
 Fully Orthogonally Protected 2-Deoxystreptamine from Kanamycin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5131
_journal_page_last               5134
_journal_paper_doi               10.1021/jo8004414
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C19 H23 Br N4 O6'
_chemical_formula_weight         483.32
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-07-27
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9910(3)
_cell_length_b                   11.0159(15)
_cell_length_c                   39.504(3)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      24.960
_cell_measurement_theta_min      2.060
_cell_volume                     2171.9(4)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
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_computing_molecular_graphics
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PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
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_diffrn_measured_fraction_theta_full 0.946
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_diffrn_measurement_device       'Nonius KappaCCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_crystal_description       'rather rough rod'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+3.5849P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1476
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_obs         0.1231
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                1912
_reflns_number_observed          1912
_reflns_number_total             3428
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8004414-File003.cif
_cod_data_source_block           FR2303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (59 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023504