The α-<small>D</small> anomer of 5-aza-7-deaza-2'-deoxyguanosine
Seela, Frank; Rosemeyer, Helmut; Melenewski, Alexander; Heithoff, Eva-Maria; Eickmeier, Henning; Reuter, Hans; Acta Crystallographica Section C 58 (2002) o142–o144; doi:10.1107/S0108270101021916

data_2012579
_publ_section_title
;
 The \a-<small>D</small> anomer of 5-aza-7-deaza-2'-deoxyguanosine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o142
_journal_page_last               o144
_journal_paper_doi               10.1107/S0108270101021916
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C10 H13 N5 O4, H2 O'
_chemical_formula_moiety         'C10 H13 N5 O4, H2 O'
_chemical_formula_sum            'C10 H15 N5 O5'
_chemical_formula_weight         285.27
_chemical_name_common
9-(2-deoxy-\a-D-ribofuranosyl)-5-aza-7-deazaguanine
_chemical_name_systematic
;
2-amino-8-(2-deoxy-\a-D-erythro-pentofuranosyl)
-8H-imidazo[1,2-a][1,3,5]triazin-4-one monohydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.460(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5397(14)
_cell_length_b                   7.1025(14)
_cell_length_c                   10.7187(16)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.16
_cell_measurement_theta_min      4.93
_cell_volume                     620.17(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999) and SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0485
_diffrn_reflns_av_sigmaI/netI    .0475
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2526
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .124
_exptl_absorpt_correction_T_max  .3586
_exptl_absorpt_correction_T_min  .2959
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1997a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .130
_refine_diff_density_min         -.187
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.9(17)
_refine_ls_extinction_coef       .041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1194
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .0319
_refine_ls_R_factor_gt           .0297
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.0846P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0740
_refine_ls_wR_factor_ref         .0762
_reflns_number_gt                1123
_reflns_number_total             1194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1477.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'no' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        620.17(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012579
_cod_database_fobs_code          2012579