7,9-Bis(hydroxymethyl)-7<i>H</i>-purine-2,6,8(1<i>H</i>,3<i>H</i>,9<i>H</i>)trione
Daudon, M.; Bazin, D.; Adil, K.; Bail, A. Le; Acta Crystallographica Section E 67 (2011) o1458–; doi:10.1107/S1600536811018186

data_2230552
_publ_section_title
;
 7,9-Bis(hydroxymethyl)-7<i>H</i>-purine-2,6,8(1<i>H</i>,3<i>H</i>,9<i>H</i>)trione
;
_journal_coeditor_code           ZL2370
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1458
_journal_paper_doi               10.1107/S1600536811018186
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H8 N4 O5'
_chemical_formula_moiety         'C7 H8 N4 O5'
_chemical_formula_sum            'C7 H8 N4 O5'
_chemical_formula_weight         228.17
_chemical_name_common            '7,9-bis(hydroxymethyl)-uric acid'
_chemical_name_systematic
;
7,9-Bis(hydroxymethyl)-7<i>H</i>-purine-
2,6,8(1<i>H</i>,3<i>H</i>,9<i>H</i>)trione
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.340(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3226(6)
_cell_length_b                   11.5541(13)
_cell_length_c                   14.5931(18)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     890.09(18)
_computing_cell_refinement
;
SAINT (Bruker, 2008) and McMaille (Le Bail, 2004)
;
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and ESPOIR (Le Bail, 2001)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w scans; 30 settings'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33302
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             472.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0816P)^2^+0.5575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2127
_reflns_number_total             3075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2370.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230552
_cod_database_fobs_code          2230552