6-Methyl-5-methoxy-3-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranos-1-yl)-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
Ferguson, George; Low, John N.; Nogueras, M.; Cobo, J.; Lopez, M. Dolores; Quijano, M. Luisa; Sanchez, A.; Acta Crystallographica Section C 54 (1998) IUC9800031–; doi:10.1107/S0108270198099521

data_2007476
_publ_section_title
6-Methyl-5-methoxy-3-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranos-1-yl)-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800031
_journal_paper_doi               10.1107/S0108270198099521
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H25 N5 O11'
_chemical_formula_sum            'C20 H25 N5 O11'
_chemical_formula_weight         511.45
_chemical_name_systematic
;
6,7-Dihydro-6-methyl-5-methoxy-3-beta-D-(tetra-O-acetyl)glucopyranosyl
-7-oxo-1,2,3-triazolo[4,5-d]pyrimidine
;
_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                   9.1779(8)
_cell_length_b                   9.5094(7)
_cell_length_c                   29.070(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      16.94
_cell_measurement_theta_min      10.06
_cell_volume                     2537.1(3)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4/PC'
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5110
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details 'Flack (1983), 1935 Friedel pairs'
_refine_ls_extinction_coef       0.0082(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2348
_reflns_number_total             4547
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            qa0045.cif
_cod_data_source_block           qa0045
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0512P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007476