Isopropyl 6-amino-2,5-anhydro-6-<i>N</i>-(2,5-anhydro-6-azido-3,6-dideoxy-<small>L</small>-<i>lyxo</i>-hexonyl)-3,6-dideoxy-<small>L</small>-<i>lyxo</i>-hexonate 2.5-hydrate
Le Pevelen, Delphine D.; Edwards, Alison A.; Tranter, George E.; Watkin, David J.; Fleet, George W.J.; Acta Crystallographica Section E 63 (2007) o4719–o4720; doi:10.1107/S1600536807056905

data_2216636
_publ_section_title
;Isopropyl
 6-amino-2,5-anhydro-6-<i>N</i>-(2,5-anhydro-6-azido-3,6-dideoxy-<small>L</small>-<i>lyxo</i>-hexonyl)-3,6-dideoxy-<small>L</small>-<i>lyxo</i>-hexonate
 2.5-hydrate
;
_journal_coeditor_code           LH2559
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4719
_journal_page_last               o4720
_journal_paper_doi               10.1107/S1600536807056905
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H24 N4 O7, 2.5H2 O'
_chemical_formula_moiety         'C15 H24 N4 O7, 2.5(H2 O)'
_chemical_formula_sum            'C15 H29 N4 O9.5'
_chemical_formula_weight         417.42
_chemical_name_systematic
;
Isopropyl
6-amino-2,5-anhydro-6-N-(2,5-anhydro-6-azido-3,6-dideoxy-L-<i>lyxo</i>-
hexonyl)-3,6-dideoxy-L-<i>lyxo</i>-hexonate 2.5-hydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                95.1380(11)
_cell_angle_beta                 96.3386(12)
_cell_angle_gamma                108.4637(6)
_cell_formula_units_Z            2
_cell_length_a                   5.75210(10)
_cell_length_b                   9.0344(2)
_cell_length_c                   20.7349(3)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1006.91(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6989
_diffrn_reflns_theta_full        25.559
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.992
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9767
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000251
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.03P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3861
_reflns_number_total             4529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2559.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               2216636
_cod_database_fobs_code          2216636