Glycoluril
Xu, Shimin; Gantzel, Peter K.; Clark, Leigh B.; Acta Crystallographica Section C 50 (1994) 1988–1989; doi:10.1107/S0108270194006955

data_2010306
_publ_section_title
;
 Glycoluril
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1988
_journal_page_last               1989
_journal_paper_doi               10.1107/S0108270194006955
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C4 H6 N4 O2'
_chemical_formula_weight         142.12
_chemical_name_common            glycoluril
_chemical_name_systematic
;
tetrahydroimidazo [4,5-d] imidazole-2,5 (1H, 3H)-dione
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.373(2)
_cell_length_b                   7.546(3)
_cell_length_c                   10.579(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    299
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      4
_cell_volume                     588.6(3)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, year?)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       Wyckoff
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            550
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        0.35
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^)+(0.0785P)^2^+0.1473P]
  where P = (F~o~^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1246
_refine_ls_wR_factor_obs         0.1163
_reflns_number_observed          403
_reflns_number_total             486
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1088.cif
_cod_data_source_block           glyc
_cod_database_code               2010306