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_1505408
_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           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.857(3)
_cell_length_b                   12.751(5)
_cell_length_c                   31.634(9)
_cell_measurement_reflns_used    3948
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      1.29
_cell_volume                     3976(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0587
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                3950
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070703msi20070323_110013.cif
_cod_data_source_block           scvp
_cod_depositor_comments
;
 Changing the values of data items related to the _atom_site_label data item
 (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values.
 The changes mostly consisted of replacing the zero symbol ('0') with the
 letter 'O' where needed. In addition to that, the 'N16A1' was replaced by
 'N16B1' in 2 instances.

 Antanas Vaitkus,
 2017-01-06

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      P2(1)2(1)2(1)
_cod_database_code               1505408