2'-Deoxy-2-fluorotubercidin
Seela, Frank; Peng , Xiaohua; Eickmeier, Henning; Reuter, Hans; Acta Crystallographica Section C 63 (2007) o96–o98; doi:10.1107/S0108270106053704

data_2015787
_publ_section_title
;
 2'-Deoxy-2-fluorotubercidin
;
_journal_coeditor_code           FA3053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o96
_journal_page_last               o98
_journal_paper_doi               10.1107/S0108270106053704
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H13 F N4 O3'
_chemical_formula_moiety         'C11 H13 F N4 O3'
_chemical_formula_sum            'C11 H13 F N4 O3'
_chemical_formula_weight         268.25
_chemical_name_common
;
2'-Deoxy-2-fluorotubercidin
;
_chemical_name_systematic
;
7-(2-deoxy-\b-D-erythro-pentofuranosyl)-
2-fluoro-7H-pyrrolo[2,3-d]pyrimidin-2-amine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5515(8)
_cell_length_b                   12.6547(12)
_cell_length_c                   17.0171(19)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.85
_cell_measurement_theta_min      2.38
_cell_volume                     1195.5(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2481
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details
;
established on the basis of the previously
known absolute configuration of the molecule
;
_refine_ls_extinction_coef       0.016(3)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                1586
_reflns_number_total             1846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3053.cif
_cod_data_source_block           I
_cod_database_code               2015787
_cod_database_fobs_code          2015787