5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-3,5-dihydro-1<i>H</i>-pyrimidin-5-yl)-3-methoxyphenyl]-5-hydroxy-3,5-dihydro-1<i>H</i>-pyrimidine-2,4,6-trione pentahydrate
Bengiat, Ravell; Klein, Asne; Gil, Maayan; Bogoslavsky, Benny; Cohen, Shmuel; Yardeni, Guy; Zilbermann, Israel; Almog, Joseph; IUCrData 1 (2016) x160261–; doi:10.1107/S2414314616002613

data_1542530
_publ_section_title
;
 5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-3,5-dihydro-1<i>H</i>-pyrimidin-5-yl)-3-methoxyphenyl]-5-hydroxy-3,5-dihydro-1<i>H</i>-pyrimidine-2,4,6-trione
 pentahydrate
;
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160261
_journal_paper_doi               10.1107/S2414314616002613
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H12 N4 O11, 5H2 O'
_chemical_formula_moiety         'C15 H12 N4 O11, 5(H2 O)'
_chemical_formula_sum            'C15 H22 N4 O16'
_chemical_formula_weight         514.36
_chemical_name_systematic
;5-[2,4-Dihydroxy-5-(5-hydroxy-2,4,6-trioxo-1,3-diazinan-5-yl)-3-methoxyphenyl]-5-hydroxy-1,3-diazinane-2,4,6-trione
pentahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                109.1330(10)
_cell_angle_beta                 91.9640(10)
_cell_angle_gamma                106.2010(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4495(6)
_cell_length_b                   10.0608(6)
_cell_length_c                   12.3484(8)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.852
_cell_measurement_theta_min      2.252
_cell_volume                     1054.79(11)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12041
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.885
_diffrn_reflns_theta_min         1.763
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.9388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                4337
_reflns_number_total             4821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4014sup1.cif
_cod_data_source_block           I
_cod_database_code               1542530
_cod_database_fobs_code          1542530
_shelx_hkl_checksum              76035
_shelx_res_checksum              13169
_shelxl_version_number           2014/6