3a,6a-Dipropoxycarbonylglycoluril (dipropyl 2,5-dioxoperhydroimidazo[4,5-<i>d</i>]imidazole-3a,6a-dicarboxylate)
Wang, Yu-Zhou; Gao, Meng; Cao, Li-Ping; Acta Crystallographica Section E 63 (2007) o3419–o3419; doi:10.1107/S1600536807032485

data_2214836
_publ_section_title
;
 3a,6a-Dipropoxycarbonylglycoluril (dipropyl
 2,5-dioxoperhydroimidazo[4,5-<i>d</i>]imidazole-3a,6a-dicarboxylate)
;
_journal_coeditor_code           RK2021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3419
_journal_page_last               o3419
_journal_paper_doi               10.1107/S1600536807032485
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H18 N4 O6'
_chemical_formula_moiety         'C12 H18 N4 O6'
_chemical_formula_sum            'C12 H18 N4 O6'
_chemical_formula_weight         314.30
_chemical_name_common            3a,6a-Dipropoxycarbonylglycoluril
_chemical_name_systematic
;
dipropyl 2,5-dioxoperhydroimidazo[4,5-d]imidazole-3a,6a-dicarboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3013(7)
_cell_length_b                   11.5852(6)
_cell_length_c                   19.9867(10)
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.54
_cell_volume                     3079.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20966
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2887
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2021.cif
_cod_data_source_block           I
_cod_database_code               2214836
_cod_database_fobs_code          2214836