Chemo-enzymatic access to C-4′-hydroxyl-tetrahydrofurano-spironucleosides
Rungta, Pallavi; Kumar, Manish; Mangla, Priyanka; Kumar, Sandeep; Prasad, Ashok K.; New Journal of Chemistry 45 (2021) 1609–1616; doi:10.1039/D0NJ03253K

data_7060136
_publ_section_title
;
 Chemo-enzymatic access to
 C-4&#x2032;-hydroxyl-tetrahydrofurano-spironucleosides
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1609
_journal_page_last               1616
_journal_paper_doi               10.1039/D0NJ03253K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C11 H14 N6 O5'
_chemical_formula_weight         310.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-16 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.88(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.820(2)
_cell_length_b                   6.612(3)
_cell_length_c                   14.279(6)
_cell_measurement_temperature    293(2)
_cell_volume                     643.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.1606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             324
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   4.7(10)
_refine_ls_extinction_coef       0.033(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                995
_reflns_number_total             2249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03253k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7060136.cif.'
_cod_original_cell_volume        643.4(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7060136
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72643
_shelx_hkl_checksum              61995