6-Amino-3-(β-<small>D</small>-2-deoxy-<i>erythro</i>-furanosyl)-2-fluoropyridine: a nucleoside analogue
Sun, Zhenhua; Lo, Wayne; McLaughlin, Larry W.; Acta Crystallographica Section E 62 (2006) o1437–o1439; doi:10.1107/S1600536806007707

data_2208539
_publ_section_title
;6-Amino-3-(\b-<small>D</small>-2-deoxy-<i>erythro</i>-furanosyl)-2-fluoropyridine:
 a nucleoside analogue
;
_journal_coeditor_code           CF2004
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1437
_journal_page_last               o1439
_journal_paper_doi               10.1107/S1600536806007707
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H13 F N2 O3'
_chemical_formula_moiety         'C10 H13 F N2 O3'
_chemical_formula_structural     'C10 H13 F N2 O3'
_chemical_formula_sum            'C10 H13 F N2 O3'
_chemical_formula_weight         228.22
_chemical_melting_point          425
_chemical_name_common
;
6-Amino-3-(\b-D-2-deoxy-erythrofuranosyl)-2-fluuoropyridine
;
_chemical_name_systematic
;
(2R,3R,5R)-5-(6-amino-2-fluoropyridin-3-yl)-2-(hydroxymethyl)-2,3,4,5-
tetrahydrofuran-3-ol
;
_space_group_IT_number           19
_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                   6.3295(16)
_cell_length_b                   11.365(3)
_cell_length_c                   13.908(3)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.31
_cell_volume                     1000.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7552
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                1365
_reflns_number_total             1469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2004.cif
_cod_data_source_block           I
_cod_database_code               2208539
_cod_database_fobs_code          2208539