Isopropyl 2,5-anhydro-4-(2,5-anhydro-4-azido-3-<i>O</i>-<i>tert</i>-butyldiphenylsilyl-4-deoxy-<small>L</small>-ribonylamino)-3-<i>O</i>-<i>tert</i>-butyldiphenylsilyl-4-deoxy-<small>L</small>-ribonate
Humphreys, Steven; Watkin, David J.; Sanjayan, Gangadharar J.; Tranter, George E.; Edwards, Alison A.; Fleet, George W. J.; Acta Crystallographica Section E 61 (2005) o918–o919; doi:10.1107/S1600536805006689

data_2205432
_publ_section_title
;Isopropyl
 2,5-anhydro-4-(2,5-anhydro-4-azido-3-<i>O</i>-<i>tert</i>-butyldiphenylsilyl-4-deoxy-<small>L</small>-ribonylamino)-3-<i>O</i>-<i>tert</i>-butyldiphenylsilyl-4-deoxy-<small>L</small>-ribonate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o918
_journal_page_last               o919
_journal_paper_doi               10.1107/S1600536805006689
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C45 H56 N4 O7 Si2'
_chemical_formula_moiety         'C45 H56 N4 O7 Si2'
_chemical_formula_sum            'C45 H56 N4 O7 Si2'
_chemical_formula_weight         821.13
_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                 102.7868(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4548(4)
_cell_length_b                   9.0111(2)
_cell_length_c                   16.4767(5)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    190
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2237.72(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23431
_diffrn_reflns_theta_full        26.722
_diffrn_reflns_theta_max         30.025
_diffrn_reflns_theta_min         5.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.000657
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + 0.03 + 1.13P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1191
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                6788
_reflns_number_total             6788
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            cf6411.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21 '
_cod_database_code               2205432
_cod_database_fobs_code          2205432