1-Deoxy-1-(3-fluorophenyl)-β-<small>D</small>-ribofuranose
Bats, Jan W.; Parsch, Jörg; Engels, Joachim W.; Acta Crystallographica Section C 55 (1999) IUC9900070–; doi:10.1107/S0108270199099205

data_2008711
_publ_section_title
;
 1-Deoxy-1-(3-fluorophenyl)-\b-<small>D</small>-ribofuranose
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900070
_journal_paper_doi               10.1107/S0108270199099205
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C11 H13 F O4'
_chemical_formula_weight         228.21
_chemical_name_systematic
;
1'-deoxy-1'-(3-fluorophenyl)-\b-D-ribofuranose
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.307(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7579(12)
_cell_length_b                   6.8393(10)
_cell_length_c                   11.0376(17)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     500.25(14)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'CIF in SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  Siemens_SMART
_diffrn_measurement_method       \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  0.060
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8270
_diffrn_reflns_theta_full        31.70
_diffrn_reflns_theta_max         31.70
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  540
_diffrn_standards_number         168
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_extinction_coef       0.019(10)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.440
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.035
_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^)+(0.0400P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2660
_reflns_number_total             2801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0131.cif
_cod_data_source_block           IUC9900070
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008711