Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil—an informal blind test
Copley, Royston C. B.; Deprez, Lucie S.; Lewis, Thomas C.; Price, Sarah L.; CrystEngComm 7 (2005) 421–; doi:10.1039/b504756k

data_7216064
_publ_section_title
;
 Computational prediction and X-ray determination of the crystal
 structures of 3-oxauracil and 5-hydroxyuracil---an informal blind test
;
_journal_issue                   69
_journal_name_full               CrystEngComm
_journal_page_first              421
_journal_paper_doi               10.1039/b504756k
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 N O3, H2 O'
_chemical_formula_sum            'C4 H5 N O4'
_chemical_formula_weight         131.09
_chemical_name_common            '3-Oxauracil monohydrate'
_chemical_name_systematic
;
3-Oxauracil monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4737(3)
_cell_length_b                   6.00300(10)
_cell_length_c                   6.36260(10)
_cell_measurement_temperature    150(2)
_cell_volume                     552.818(17)
_computing_cell_refinement       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_collection       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_reduction        'SAINT+ V6.02A [NT] (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V5.10 UNIX (Bruker, 1997)'
_computing_publication_material  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 UNIX (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_collimation    '0.8 mm double-pinhole'
_diffrn_radiation_monochromator  'graphite - parallel geometry'
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        72.78
_diffrn_reflns_theta_max         72.78
_diffrn_reflns_theta_min         6.11
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.8639
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.0637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                593
_reflns_number_total             596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504756k.txt
_cod_data_source_block           3oxauracilmonohydrate
_cod_database_code               7216064
_computing_data_merging          'SHELXTL V6.10 UNIX (Bruker, 2001)'