<i>cis</i>-Perhydro-1,3-dimethyl-4,5-(epoxyethanoxy)purine-2,6,8-trione
Poje, N.; Poje, M.; Vickovic, I.; Acta Crystallographica Section C 52 (1996) 1311–1313; doi:10.1107/S0108270195011322

data_2004890
_publ_section_title
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 <i>cis</i>-Perhydro-1,3-dimethyl-4,5-(epoxyethanoxy)purine-2,6,8-trione
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1311
_journal_page_last               1313
_journal_paper_doi               10.1107/S0108270195011322
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C9 H12 N4 O5'
_chemical_formula_sum            'C9 H12 N4 O5'
_chemical_formula_weight         256.218
_chemical_name_common
'4,5-ethylenedioxy-1,3-dimethyl-dihydrouric acid'
_chemical_name_systematic
;
cis-4,5-ethylenedioxy-1,3-dimethyltetrahydropurine-2,6,8-trione
;
_chemical_temperature_decomposition 487.5(5)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.187(5)
_cell_length_b                   12.883(3)
_cell_length_c                   11.468(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     2243.8(11)
_computing_cell_refinement       'Philips PW1100/20 software'
_computing_data_collection       'Philips PW1100/20 software'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'CSU (Vickovi\'c, 1988, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1826
_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         4.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5169
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.15(17)'
_refine_ls_abs_structure_Flack   0.15(17)
_refine_ls_extinction_coef       0.0065(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.982
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         '1.355 (C11 U~11~)'
_refine_ls_shift/esd_mean        0.359
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + 0.0121P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0725
_refine_ls_wR_factor_obs         0.0711
_reflns_number_observed          1680
_reflns_number_total             1826
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ka1144.cif
_cod_data_source_block           ka1144
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '487-488 K, dec.'. The value was changed to '487.5(5)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2004890