Two polyacetylated 6-amino-5-[<i>N</i>-(β-<small>D</small>-glucopyranosyl)amino]-3-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-diones
Low, John Nicolson; Cobo, Justo; Molina, Sebastián; Sánchez, Adolfo; Nogueras, Manuel; Ferguson, George; Acta Crystallographica Section C 55 (1999) IUC9900164–; doi:10.1107/S0108270199098285

data_2009315
_publ_section_title
;Two polyacetylated
 6-amino-5-[<i>N</i>-(\b-<small>D</small>-glucopyranosyl)amino]-3-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-diones
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900164
_journal_paper_doi               10.1107/S0108270199098285
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C19 H26 N4 O11, H2 O'
_chemical_formula_sum            'C19 H28 N4 O12'
_chemical_formula_weight         504.45
_chemical_name_systematic
;
6-Amino-5-N-acetyl-N-(\b-D-3,4,6-tri-O-acetylglucopyranosyl)amino-
2,4-dioxo-1,2,3,4-tetrahydro-3-methylpyrimidine, water solvent
;
_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                   14.3951(11)
_cell_length_b                   8.9771(9)
_cell_length_c                   19.052(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      13.81
_cell_measurement_theta_min      9.70
_cell_volume                     2462.0(4)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1999)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4371
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.148
_reflns_number_gt                1569
_reflns_number_total             2495
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0191.cif
_cod_data_source_block           I
_cod_database_code               2009315
_cod_database_fobs_code          2009315