Isopropyl 6-amino-2,5-anhydro-3,6-dideoxy-6-<i>N</i>-(2,5-anhydro-6-azido-3,6-dideoxy-<small>L</small>-<i>arabino</i>-hexonyl)-<small>L</small>-<i>arabino</i>-hexonate
Cooper, Richard I.; Edwards, Alison, A.; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica Section E 59 (2003) o1712–o1714; doi:10.1107/S1600536803022451

data_2202443
_publ_section_title
;Isopropyl
 6-amino-2,5-anhydro-3,6-dideoxy-6-<i>N</i>-(2,5-anhydro-6-azido-3,6-dideoxy-<small>L</small>-<i>arabino</i>-hexonyl)-<small>L</small>-<i>arabino</i>-hexonate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1712
_journal_page_last               o1714
_journal_paper_doi               10.1107/S1600536803022451
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H24 N4 O7'
_chemical_formula_moiety         'C15 H24 N4 O7'
_chemical_formula_sum            'C15 H24 N4 O7'
_chemical_formula_weight         372.38
_chemical_name_systematic
;
isopropyl 6-amino-2,5-anhydro-3,6-dideoxy-6-N-(2,5-anhydro-6-
azido-3,6-dideoxy-L-arabino-hexonyl)-L-arabino-hexonate
;
_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     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.0137(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7238(3)
_cell_length_b                   5.6312(2)
_cell_length_c                   16.2836(5)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     891.08(5)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3754
_diffrn_reflns_theta_full        26.098
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         5.219
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396.000
_exptl_crystal_size_max          12.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9472
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000954
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^)+(0.0472P)^2^+0.453P], where P = (2max(Fo^2^,0)+Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2204
_reflns_number_total             2204
_reflns_threshold_expression     I>-10\s(I)
_cod_data_source_file            cf6285.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202443
_cod_database_fobs_code          2202443