Heptahydrated Monosodium Salt of 6-Amino-5-(2-carboxyphenyl)azouracil
Kivekäs, R.; Pajunen, A.; Colacio, E.; Dominquez-Vera, J. M.; Romerosa, A.; Acta Crystallographica Section C 51 (1995) 939–942; doi:10.1107/S0108270194012539

data_2003459
_publ_section_title
;
 Heptahydrated Monosodium Salt of 6-Amino-5-(2-carboxyphenyl)azouracil
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              939
_journal_page_last               942
_journal_paper_doi               10.1107/S0108270194012539
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
The title compound was obtained as follows:
 [Cu(\m-HL)Cu(H~2~O)~2~(CH~3~CH~2~OH)](ClO~4~)~3~ (1 mmol), prepared as
reported previously (Colacio et al., 1994) and suspended in an
ethanol/water mixture (5:1), was treated while
stirring with solid Na~2~CO~3~
(0.5 mmol). After 15 min a clear orange solution was obtained, which,
kept at ambient temperature, yielded orange crystals. These were
collected by filtration and air-dried.
;
_chemical_formula_moiety         'C11 H22 N5 Na1 O11'
_chemical_formula_structural     'Na C11 H8 N5 O4 (H2 0)7'
_chemical_formula_sum            'C11 H22 N5 Na O11'
_chemical_formula_weight         423.33
_chemical_name_systematic
' Sodium 6-Amino-5-(2-carboxyphenyl)azouracil Heptahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.61(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.646(3)
_cell_length_b                   20.599(6)
_cell_length_c                   13.458(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1842.3(12)
_computing_cell_refinement
; MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1993a)
;
_computing_data_collection
; MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    'XTAL ORTEP'
_computing_publication_material  'XTAL BONDLA CIFIO'
_computing_structure_refinement  ' XTAL CRYLSQ (Hall, Flack & Stewart, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.213
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3228
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .56
_refine_diff_density_min         -.466
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.421
_refine_ls_goodness_of_fit_obs   1.421
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          .081
_refine_ls_R_factor_obs          .081
_refine_ls_shift/esd_max         .27
_refine_ls_shift/esd_mean        .031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .061
_refine_ls_wR_factor_obs         .061
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_observed          1885
_reflns_number_total             1885
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            hu1133.cif
_cod_data_source_block           T1
_cod_original_cell_volume        1842.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H22 N5 Na1 O11'
_cod_database_code               2003459