<i>N</i>,<i>N</i>'-[(8-<i>endo</i>,11-<i>endo</i>-Dihydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-diyl)bis(methylenecarbonyl)]di-<small>L</small>-phenylalanine
Karpoormath, Rajshekhar; Govender, Patrick; Kruger, Hendrik G.; Govender, Thavendran; Maguire, Glenn E. M.; Acta Crystallographica Section E 66 (2010) o2537–o2538; doi:10.1107/S1600536810035956

data_2227467
_publ_section_title
;
 <i>N</i>,<i>N</i>'-[(8-<i>endo</i>,11-<i>endo</i>-Dihydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-diyl)bis(methylenecarbonyl)]di-<small>L</small>-phenylalanine
;
_journal_coeditor_code           GW2085
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2537
_journal_page_last               o2538
_journal_paper_doi               10.1107/S1600536810035956
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C33 H36 N2 O8'
_chemical_formula_moiety         'C33 H36 N2 O8'
_chemical_formula_sum            'C33 H36 N2 O8'
_chemical_formula_weight         588.64
_chemical_melting_point          414
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[(8-<i>endo</i>,11-<i>endo</i>-
Dihydroxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-
diyl)bis(methylenecarbonyl)]di-L-phenylalanine
;
_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            4
_cell_length_a                   10.6230(5)
_cell_length_b                   14.7773(6)
_cell_length_c                   18.2819(8)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.32
_cell_measurement_theta_min      3.85
_cell_volume                     2869.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '1.2\% \f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54199
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17910
_diffrn_reflns_theta_full        67.32
_diffrn_reflns_theta_max         67.32
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.87529
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.187
_refine_ls_abs_structure_details 'Flack (1983), 2058 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0484P)^2^+0.8276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                4892
_reflns_number_total             4968
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2085.cif
_cod_data_source_block           I
_cod_database_code               2227467
_cod_database_fobs_code          2227467