An unusual <i>syn</i> conformation of 5-formyluracil stabilized by supramolecular interactions
Gustavo Portalone; Marcello Colapietro; Acta Crystallographica Section C 63 (2007) o650–o654; doi:10.1107/S0108270107045659

data_2016262
_publ_section_title
;
 An unusual <i>syn</i> conformation of 5-formyluracil stabilized by
 supramolecular interactions
;
_journal_coeditor_code           HJ3051
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o650
_journal_page_last               o654
_journal_paper_doi               10.1107/S0108270107045659
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H4 N2 O3'
_chemical_formula_moiety         'C5 H4 N2 O3'
_chemical_formula_sum            'C5 H4 N2 O3'
_chemical_formula_weight         140.10
_chemical_melting_point          593
_chemical_name_common            5-Formyluracil
_chemical_name_systematic
;
2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2840(5)
_cell_length_b                   6.7050(6)
_cell_length_c                   12.8302(9)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     540.59(8)
_computing_cell_refinement       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_collection       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_reduction        'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Huber CS single-crystal'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.0614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                398
_reflns_number_total             413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3051.cif
_cod_data_source_block           I
_cod_database_code               2016262
_cod_database_fobs_code          2016262