A novel Janus-type AT nucleoside with benzoyl protecting groups forming a pleated-sheet structure
Pan, Mei-Ying; Wu, Xiao-Hua; Luo, Dai-Bing; Huang, Wen; He, Yang; Acta Crystallographica Section C 67 (2011) o175–o178; doi:10.1107/S0108270111011383

data_2018073
_publ_section_title
;
 A novel Janus-type AT nucleoside with benzoyl protecting groups
 forming a pleated-sheet structure
;
_journal_coeditor_code           QS3001
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o175
_journal_page_last               o178
_journal_paper_doi               10.1107/S0108270111011383
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H25 N5 O9, C H4 O'
_chemical_formula_moiety         'C32 H25 N5 O9, C H4 O'
_chemical_formula_sum            'C33 H29 N5 O10'
_chemical_formula_weight         655.61
_chemical_name_systematic
;
5-amino-8-(2,3,5-tri-<i>O</i>-benzoyl-\b-D-ribofuranosyl)pyrimido[4,5-
<i>d</i>]pyrimidine-2,4(3<i>H</i>,8<i>H</i>)-dione methanol monosolvate
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2526(3)
_cell_length_b                   11.9486(4)
_cell_length_c                   32.1865(10)
_cell_measurement_reflns_used    4443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5897
_cell_measurement_theta_min      2.9938
_cell_volume                     3173.81(19)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            9151
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.44335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2010)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.171
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4128
_reflns_number_total             6101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3173.82(18)
_cod_database_code               2018073
_cod_database_fobs_code          2018073