7-(<small>D</small>-<i>arabino</i>-1,2,3,4-Tetraacetoxybutyl)-1-methyl-1,2,3,4-tetrahydropteridine-2,4-dione
Low, John Nicolson; Ferguson, George; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Acta Crystallographica Section C 55 (1999) IUC9900163–; doi:10.1107/S0108270199098297

data_2009314
_publ_section_title
7-(<small>D</small>-<i>arabino</i>-1,2,3,4-Tetraacetoxybutyl)-1-methyl-1,2,3,4-tetrahydropteridine-2,4-dione
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900163
_journal_paper_doi               10.1107/S0108270199098297
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C19 H22 N4 O10'
_chemical_formula_sum            'C19 H22 N4 O10'
_chemical_formula_weight         466.41
_chemical_name_systematic
;
2,4-Dioxo-7-(D-arabino-1,2,3,4-tetraacetyloxibutyl)-1-methyl-
1,2,3,4-tetrahydropteridine
;
_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                   7.7633(8)
_cell_length_b                   22.049(2)
_cell_length_c                   13.0223(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      11.87
_cell_measurement_theta_min      6.05
_cell_volume                     2229.1(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, 1997)'
_computing_structure_solution    'SOLVER in NRCVAX96'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.067
_diffrn_reflns_av_sigmaI/netI    0.119
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4398
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        'no decay, variation 0.1'
_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    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0367P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                1151
_reflns_number_total             2301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0188.cif
_cod_data_source_block           I
_cod_original_cell_volume        2229.1(5)
_cod_database_code               2009314
_cod_database_fobs_code          2009314