A [3.1.0]-Fused 2',3'-Modified β-<small>D</small>-Pyrazolo[3,4-<i>d</i>]pyrimidine Nucleoside
Biswas, G.; Chandra, T.; Garg, N.; Bhakuni, D. S.; Pramanik, A.; Avasthi, K.; Maulik, P. R.; Acta Crystallographica Section C 52 (1996) 2563–2566; doi:10.1107/S0108270196004015

data_2005489
_publ_section_title
;
 A [3.1.0]-Fused 2',3'-Modified
 \b-<small>D</small>-Pyrazolo[3,4-<i>d</i>]pyrimidine Nucleoside
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2563
_journal_page_last               2566
_journal_paper_doi               10.1107/S0108270196004015
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H16 N4 O4 S2'
_chemical_formula_weight         356.42
_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'
_atom_type_scat_source           SHELXL93
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   7.529(4)
_cell_length_b                   20.689(12)
_cell_length_c                   30.469(16)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    302.3
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.2
_cell_volume                     4746(4)
_computing_cell_refinement       'Nicolet programme package'
_computing_data_collection       'Nicolet programme package'
_computing_data_reduction        'Nicolet programme package'
_computing_molecular_graphics
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material  'SHELXL93, NRCVAX'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4742
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.268
_refine_ls_extinction_coef       0.00011(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     683
_refine_ls_number_reflns         4705
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~^2^)+(0.0324P)^P^+4.94P] where
P = [max(F~o~^2^,0)+2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          2850
_reflns_number_total             4742
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1032.cif
_cod_data_source_block           de1032a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-04
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_cod_original_cell_volume        4746(5)
_cod_database_code               2005489