4-Amino-1-(2-deoxy-β-<small>D</small>-ribofuranosyl)-6,7-dihydro-1<i>H</i>,5<i>H</i>-cyclopentapyrimidine-2-one
Neidle, S.; Capaldi, D. C.; Reese, C. B.; Roselt, P. D.; Acta Crystallographica Section C 52 (1996) 2332–2334; doi:10.1107/S0108270196002582

data_2005326
_publ_section_title
4-Amino-1-(2-deoxy-\b-<small>D</small>-ribofuranosyl)-6,7-dihydro-1<i>H</i>,5<i>H</i>-cyclopentapyrimidine-2-one
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2332
_journal_page_last               2334
_journal_paper_doi               10.1107/S0108270196002582
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H17 N3 O4'
_chemical_formula_sum            'C12 H17 N3 O4'
_chemical_formula_weight         267.29
_chemical_name_systematic
;
  4-amino-1-(2-deoxy-\b-D-ribofuranosyl)-5,6,7-1H-
cyclopentapyridine-2-one
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.543(4)
_cell_length_b                   10.2790(10)
_cell_length_c                   12.231(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     1199.8(7)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Enraf-Nonius, 1990)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEX (McArdle, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       '\w scans, 0.2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5215
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    'H atoms riding, U~iso~ refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1291P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         0.1103
_reflns_number_observed          1541
_reflns_number_total             1875
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1048.cif
_cod_data_source_block           cbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1291P)^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^)+(0.1291P)^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               2005326