#------------------------------------------------------------------------------
#$Date: 2017-11-23 20:17:22 +0200 (Thu, 23 Nov 2017) $
#$Revision: 203508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/52/2005236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005236
loop_
_publ_author_name
'Freeman, F.'
'Scheuerman, R. A.'
'Ziller, J. W.'
_publ_section_title
;1-(4-Amino-6-methyl[1,3]oxazolo[5,4-d]pyrimidin-2-yl)-1-deoxy-<small>D</small>-ribose
 5-Benzoate Dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2006
_journal_page_last               2008
_journal_paper_doi               10.1107/S0108270196001242
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H18 N4 O6 , 2H2 O'
_chemical_formula_moiety         'C18 H18 N4 O6 , 2H2 O'
_chemical_formula_sum            'C18 H22 N4 O8'
_chemical_formula_weight         422.4
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.748(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1551(7)
_cell_length_b                   13.528(1)
_cell_length_c                   9.9826(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    183
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     966.18(15)
_computing_data_collection       'Churchill, Lashewyck & Rotella (1977)'
_computing_data_reduction        'UCLA (Strouse, 1981)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1988)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2508
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2218
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0005F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          2218
_reflns_number_total             2273
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            cr1202.cif
_cod_data_source_block           cr1202a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F) + 0.0005F^2^]'
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^(F) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        966.2(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2005236
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
N(1) .0505(4) .75 .1836(3) .0198(7) 0
C(2) .0697(4) .6757(3) .2620(3) .0179(8) 0
O(3) .0720(3) .5834(3) .2008(2) .0223(7) 0
C(4) .0508(5) .6065(3) .0681(3) .0194(9) 0
N(5) .0436(4) .5372(3) -.0269(3) .0239(8) 0
C(6) .0272(5) .5792(3) -0.1486(3) .024(1) 0
N(7) .0165(4) .6764(3) -0.1766(3) .0202(7) 0
C(8) .0156(4) .7434(3) -.0759(3) .0165(8) 0
C(9) .0383(4) .7066(3) .0557(3) .0177(8) 0
C(10) .0213(8) .5094(4) -0.2645(4) .043(1) 0
N(11) -.0034(4) .8387(3) -0.1079(3) .0238(8) 0
O(1') -.0913(3) .6345(3) .4641(2) .0205(6) 0
C(2') .0836(4) .6719(3) .4121(3) .0183(8) 0
C(3') .1130(4) .7724(3) .4774(3) .0176(8) 0
C(4') -.0892(4) .8097(3) .4872(3) .0180(8) 0
C(5') -0.1983(4) .7152(3) .5194(3) .0186(8) 0
C(6') -0.3974(5) .7123(3) .4658(3) .0226(9) 0
C(7') -0.4431(5) .7695(3) .2393(3) .026(1) 0
C(8') -0.4569(5) .7341(4) .0985(4) .026(1) 0
C(9') -0.4461(6) .6340(4) .0663(4) .032(1) 0
C(10') -0.4667(6) .6051(4) -.0665(4) .041(1) 0
C(11') -0.4956(6) .6746(5) -0.1667(4) .040(1) 0
C(12') -0.5033(6) .7724(4) -0.1355(4) .041(1) 0
C(13') -0.4843(6) .8031(4) -.0041(4) .037(1) 0
O(3') .2020(3) .7646(3) .6039(2) .0210(6) 0
O(4') -0.1040(3) .8824(3) .5894(2) .0243(7) 0
O(5') -0.4008(3) .6957(3) .3229(2) .0263(7) 0
O(6') -0.4677(4) .8543(3) .2736(3) .0378(9) 0
O(7) -0.5938(4) .4846(3) .5058(3) .0352(8) 2
O(8) .2975(4) .9682(3) .6575(3) .0341(8) 2
H(10A) .0314 .4426 -0.2326 .08 0
H(10B) -0.0944 .5174 -0.313 .08 0
H(10C) .1238 .5235 -0.3226 .08 0
H(11A) -0.0013 .8826 -0.0401 .08 0
H(11B) -0.0263 .8566 -0.1933 .08 0
H(2'A) .1833 .6282 .4379 .08 0
H(3'B) .1845 .8144 .4199 .08 0
H(4'B) -0.1304 .8362 .4026 .08 0
H(5'A) -0.2008 .7072 .6149 .08 0
H(6'A) -0.465 .6603 .5092 .08 0
H(6'B) -0.4583 .7737 .4855 .08 0
H(9'A) -0.4245 .5864 .1364 .08 0
H(10D) -0.4593 .5361 -0.0885 .08 0
H(11C) -0.5123 .6536 -0.2579 .08 0
H(12A) -0.5203 .8201 -0.2059 .08 0
H(13A) -0.4896 .8722 .0176 .08 0
H(3') .1429 .7256 .655 .08 0
H(4') -0.2008 .9153 .5672 .08 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) N(1) C(9) 103.4(2) yes
N(1) C(2) C(2') 129.9(4) yes
C(2) O(3) C(4) 102.7(3) yes
O(3) C(4) C(9) 108.7(3) yes
C(4) N(5) C(6) 110.4(4) yes
N(5) C(6) C(10) 115.8(4) yes
C(6) N(7) C(8) 120.0(3) yes
N(7) C(8) N(11) 118.1(3) yes
N(1) C(9) C(4) 109.2(3) yes
C(4) C(9) C(8) 116.2(3) yes
C(2) C(2') O(1') 108.8(2) yes
O(1') C(2') C(3') 105.9(3) yes
C(2') C(3') O(3') 112.0(3) yes
C(3') C(4') C(5') 102.8(3) yes
C(5') C(4') O(4') 112.5(3) yes
O(1') C(5') C(6') 110.2(3) yes
C(5') C(6') O(5') 110.9(3) yes
C(8') C(7') O(6') 124.4(4) yes
C(7') C(8') C(9') 121.8(4) yes
C(9') C(8') C(13') 119.2(4) yes
C(9') C(10') C(11') 120.7(5) yes
C(11') C(12') C(13') 120.4(5) yes
C(6') O(5') C(7') 120.1(3) yes
N(1) C(2) O(3) 116.0(3) yes
O(3) C(2) C(2') 114.0(3) yes
O(3) C(4) N(5) 122.1(4) yes
N(5) C(4) C(9) 129.1(3) yes
N(5) C(6) N(7) 127.1(3) yes
N(7) C(6) C(10) 117.1(3) yes
N(7) C(8) C(9) 116.9(4) yes
C(9) C(8) N(11) 125.0(3) yes
N(1) C(9) C(8) 134.6(4) yes
C(2') O(1') C(5') 109.6(3) yes
C(2) C(2') C(3') 113.9(3) yes
C(2') C(3') C(4') 101.3(3) yes
C(4') C(3') O(3') 112.4(2) yes
C(3') C(4') O(4') 110.6(3) yes
O(1') C(5') C(4') 106.0(3) yes
C(4') C(5') C(6') 115.3(3) yes
C(8') C(7') O(5') 111.2(4) yes
O(5') C(7') O(6') 124.4(3) yes
C(7') C(8') C(13') 119.0(4) yes
C(8') C(9') C(10') 119.3(4) yes
C(10') C(11') C(12') 120.1(4) yes
C(8') C(13') C(12') 120.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.280(4) yes
C(2) O(3) 1.389(5) yes
O(3) C(4) 1.367(4) yes
C(4) C(9) 1.363(6) yes
C(6) N(7) 1.347(6) yes
N(7) C(8) 1.354(5) yes
C(8) N(11) 1.334(6) yes
O(1') C(5') 1.448(5) yes
C(3') C(4') 1.536(5) yes
C(4') C(5') 1.534(6) yes
C(5') C(6') 1.516(4) yes
C(7') C(8') 1.487(5) yes
C(7') O(6') 1.210(6) yes
C(8') C(13') 1.397(6) yes
C(10') C(11') 1.387(7) yes
C(12') C(13') 1.381(6) yes
N(1) C(9) 1.407(4) yes
C(2) C(2') 1.501(4) yes
C(4) N(5) 1.334(5) yes
N(5) C(6) 1.344(5) yes
C(6) C(10) 1.493(6) yes
C(8) C(9) 1.412(4) yes
O(1') C(2') 1.452(4) yes
C(2') C(3') 1.521(6) yes
C(3') O(3') 1.411(4) yes
C(4') O(4') 1.422(5) yes
C(6') O(5') 1.445(4) yes
C(7') O(5') 1.335(5) yes
C(8') C(9') 1.394(7) yes
C(9') C(10') 1.389(6) yes
C(11') C(12') 1.361(9) yes
