{5'-<i>O</i>-[Bis(4-methoxyphenyl)(phenyl)methyl]-2'-deoxy-β-<small>D</small>-threopentofuranosyl}thymine ethyl acetate 0.25-solvate
Zou, Pei; Wu, Hao; Liu, Yaling; Xie, Minhao; Wang, Hongyong; Acta Crystallographica Section C 68 (2012) o472–o474; doi:10.1107/S010827011204351X

data_2018592
_publ_section_title
;
 {5'-<i>O</i>-[Bis(4-methoxyphenyl)(phenyl)methyl]-2'-deoxy-\b-<small>D</small>-threopentofuranosyl}thymine
 ethyl acetate 0.25-solvate
;
_journal_coeditor_code           BI3048
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o472
_journal_page_last               o474
_journal_paper_doi               10.1107/S010827011204351X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H32 N2 O7, 0.25C4 H8 O2'
_chemical_formula_moiety         'C31 H32 N2 O7, 0.25(C4 H8 O2)'
_chemical_formula_sum            'C32 H34 N2 O7.5'
_chemical_formula_weight         566.61
_chemical_name_systematic
;
[5'-<i>O</i>-[Bis(4-methoxyphenyl)(phenyl)methyl]-2'-deoxy-\b-<i>D</i>-
threopentofuranosyl]thymine ethyl acetate 0.25-solvate
;
_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                 107.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.542(2)
_cell_length_b                   17.931(4)
_cell_length_c                   17.136(3)
_cell_measurement_reflns_used    10255
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      2.323
_cell_volume                     3089.1(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg,  2004)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24617
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.316
_refine_ls_abs_structure_details
;
In the absence of significant anomalous scattering effects,
Friedel pairs were merged as equivalent reflections.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0959P)^2^+0.8690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                6327
_reflns_number_total             7094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3048.cif
_cod_data_source_block           I
_cod_original_cell_volume        3089.1(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C32 H34 N2 O7.50'
_cod_database_code               2018592
_cod_database_fobs_code          2018592