Selective Recognition of Alkyl Pyranosides in Protic and Aprotic Solvents
Prakash B. Palde; Peter C. Gareiss; Benjamin L. Miller; Journal of the American Chemical Society 130 (2008) 9566–9573; doi:10.1021/ja802229f

data_4108082
_publ_section_title
;
 Selective Recognition of Alkyl Pyranosides in Protic and Aprotic Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9566
_journal_page_last               9573
_journal_paper_doi               10.1021/ja802229f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C24 H18 N6, 0.50(C7 H8)'
_chemical_formula_sum            'C27.5 H22 N6'
_chemical_formula_weight         436.51
_chemical_name_common            milpp01
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.461(2)
_cell_angle_beta                 81.464(4)
_cell_angle_gamma                76.789(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6367(9)
_cell_length_b                   12.1719(19)
_cell_length_c                   17.353(4)
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.33
_cell_volume                     1121.2(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97, CNR-IC'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1245
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           milpp01
_cod_original_formula_sum        'C27.50 H22 N6'
_cod_database_code               4108082