Strong enantioselective self-recognition of a small chiral molecule.
Snyder, Seth E.; Volkers, Phillip I.; Engebretson, David A.; Lee, Wonjae; Pirkle, William H.; Carey, James R.; Organic letters 9 (2007) 2341–2343; doi:10.1021/ol070703m

data_1505409
_publ_section_title
;
 Strong enantioselective self-recognition of a small chiral molecule.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2341
_journal_page_last               2343
_journal_paper_doi               10.1021/ol070703m
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C17 H24 N4 O6'
_chemical_formula_weight         380.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.199(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.525(4)
_cell_length_b                   12.332(3)
_cell_length_c                   32.577(8)
_cell_measurement_temperature    193(2)
_cell_volume                     7833(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1611
_diffrn_reflns_av_sigmaI/netI    0.1948
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30701
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7178
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0274P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                2536
_reflns_number_total             7178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070703msi20070323_110722.cif
_cod_data_source_block           g93eb
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               1505409