<i>N</i>-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-<i>N</i>-(β-<small>D</small>-glucopyranosyl)acetamide
Low, John Nicolson; Molina, Sebastián; Nogueras, Manuel; Sánchez, Adolfo; Cobo, Justo; Acta Crystallographica Section C 56 (2000) e420–e420; doi:10.1107/S0108270100011148

data_2011358
_publ_section_title
<i>N</i>-(6-Amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-<i>N</i>-(\b-<small>D</small>-glucopyranosyl)acetamide
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e420
_journal_page_last               e420
_journal_paper_doi               10.1107/S0108270100011148
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C13 H20 N4 O8, 2H2 O1'
_chemical_formula_moiety         'C13 H20 N4 O8, 2H2 O1'
_chemical_formula_sum            'C13 H24 N4 O10'
_chemical_formula_weight         396.36
_chemical_name_systematic
;
N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-
N-[\b-D-glucopyranosyl]acetamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.09110(10)
_cell_length_b                   12.2566(2)
_cell_length_c                   20.5272(4)
_cell_measurement_reflns_used    2711
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      3.03
_cell_volume                     1784.08(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .879
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .0300
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12217
_diffrn_reflns_theta_full        30.39
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .127
_exptl_absorpt_correction_T_max  .984
_exptl_absorpt_correction_T_min  .960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .13
_refine_diff_density_max         .201
_refine_diff_density_min         -.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.5011P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                2482
_reflns_number_total             2711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0376.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011358
_cod_database_fobs_code          2011358