Locating the Cyclopentano Cousins of the Cucurbit[n]uril Family
Feng Wu; Li-Hui Wu; Xin Xiao; Yun-Qian Zhang; Sai-Feng Xue; Zhu Tao; Anthony I. Day; Journal of Organic Chemistry 77 (2012) 606–611; doi:10.1021/jo2021778

data_4026876
_publ_section_title
;
 Locating the Cyclopentano Cousins of the Cucurbit[n]uril Family
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              606
_journal_page_last               611
_journal_paper_doi               10.1021/jo2021778
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C13 H18 N4 O6'
_chemical_formula_weight         326.311
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_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            2
_cell_length_a                   10.0897(8)
_cell_length_b                   10.5987(9)
_cell_length_c                   6.5148(5)
_cell_measurement_temperature    293(2)
_cell_volume                     696.68(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8883
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             248
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.1(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.324
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1284P)^2^+0.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                1505
_reflns_number_total             1590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2021778_si_004.cif
_cod_data_source_block           p
_cod_database_code               4026876